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NCID-ZINC04921307

 MMsINC code: MMs02416374
Type: Neutral
Formula: C23H29NO5
SMILES:   O1C(C)C(NC(=O)C)C(OCc2ccccc2)C(OCc2ccccc2)C1OC
InChI:   InChI=1/C23H29NO5/c1-16-20(24-17(2)25)21(27-14-18-10-6-4-7-11-18)22(23(26-3)29-16)28-15-19-12-8-5-9-13-19/h4-13,16,20-23H,14-15H2,1-3H3,(H,24,25)/t16-,20+,21+,22+,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.487 g/mol  logS: -4.23361  SlogP: 3.5859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.327651  Sterimol/B1: 2.34035  Sterimol/B2: 3.45878  Sterimol/B3: 6.58361
  Sterimol/B4: 10.2808  Sterimol/L: 14.8825 
 
 Surface and Volume Properties
  Accessible surface: 661.954  Positive charged surface: 456.747  Negative charged surface: 205.207  Volume: 401
  Hydrophobic surface: 601.203  Hydrophilic surface: 60.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.