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NCID-ZINC05813313

 MMsINC code: MMs02502075
Type: Ionized
Formula: C18H35O3-
SMILES:   OC(CCCCCCCCCCCCCCC(=O)[O-])CC
InChI:   InChI=1/C18H36O3/c1-2-17(19)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/p-1/t17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.78363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.475 g/mol  logS: -5.8127  SlogP: 3.9686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0110167  Sterimol/B1: 2.42846  Sterimol/B2: 3.02019  Sterimol/B3: 3.05528
  Sterimol/B4: 3.4722  Sterimol/L: 26.7251 
 
 Surface and Volume Properties
  Accessible surface: 700.369  Positive charged surface: 545.118  Negative charged surface: 155.251  Volume: 344
  Hydrophobic surface: 545.266  Hydrophilic surface: 155.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs02502074
NCID-ZINC05813313