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IBS-ZINC04836764

MMsINC code: MMs01899907

Type: Ionized
Formula: C18H26NO4-
SMILES:   O(CCCCC)c1ccccc1C(=O)NCCCCCC(=O)[O-]
InChI:   InChI=1/C18H27NO4/c1-2-3-9-14-23-16-11-7-6-10-15(16)18(22)19-13-8-4-5-12-17(20)21/h6-7,10-11H,2-5,8-9,12-14H2,1H3,(H,19,22)(H,20,21)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=35.4204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.409 g/mol  logS: -3.88433  SlogP: 2.2957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179309  Sterimol/B1: 2.55662  Sterimol/B2: 2.95857  Sterimol/B3: 3.16666
  Sterimol/B4: 9.79118  Sterimol/L: 20.6081 
 
 Surface and Volume Properties
  Accessible surface: 664.938  Positive charged surface: 455.522  Negative charged surface: 209.416  Volume: 331
  Hydrophobic surface: 500.61  Hydrophilic surface: 164.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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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MMs01899906
IBS-ZINC04836764