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NCID-ZINC05848297

MMsINC code: MMs02507210

Type: Neutral
Formula: C29H40N2O7
SMILES:   O1C(OCC1C(OCc1ccccc1)NC(=O)C(NC(OCc1ccccc1)=O)C(OC(C)(C)C)C)
(C)C
InChI:   InChI=1/C29H40N2O7/c1-20(37-28(2,3)4)24(30-27(33)35-18-22-15-11-8-12-16-22)25(32)31-26(23-19-36-29(5,6)38-23)34-17-21-13-9-7-10-14-21/h7-16,20,23-24,26H,17-19H2,1-6H3,(H,30,33)(H,31,32)/t20-,23+,24-,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=100.686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 528.646 g/mol  logS: -6.16765  SlogP: 4.8284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113049  Sterimol/B1: 2.23433  Sterimol/B2: 5.30641  Sterimol/B3: 6.78777
  Sterimol/B4: 9.57953  Sterimol/L: 19.3585 
 
 Surface and Volume Properties
  Accessible surface: 880.051  Positive charged surface: 553.009  Negative charged surface: 327.042  Volume: 526.375
  Hydrophobic surface: 691.524  Hydrophilic surface: 188.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.