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NCID-ZINC06003386

 MMsINC code: MMs02514912
Type: Neutral
Formula: C22H34N2O7
SMILES:   O(C)c1ccc(cc1)COC(=O)NC(CC(C)C)C(=O)NC(CCCOC)C(OC)=O
InChI:   InChI=1/C22H34N2O7/c1-15(2)13-19(20(25)23-18(21(26)30-5)7-6-12-28-3)24-22(27)31-14-16-8-10-17(29-4)11-9-16/h8-11,15,18-19H,6-7,12-14H2,1-5H3,(H,23,25)(H,24,27)/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.4319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.521 g/mol  logS: -4.34455  SlogP: 2.6869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399725  Sterimol/B1: 1.969  Sterimol/B2: 3.52652  Sterimol/B3: 5.35677
  Sterimol/B4: 10.0879  Sterimol/L: 22.9945 
 
 Surface and Volume Properties
  Accessible surface: 807.295  Positive charged surface: 608.927  Negative charged surface: 198.367  Volume: 431.75
  Hydrophobic surface: 639.335  Hydrophilic surface: 167.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.