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NCID-ZINC01748063

 MMsINC code: MMs02361369
Type: Ionized
Formula: C13H15O3-
SMILES:   OC1CCCCC1c1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C13H16O3/c14-12-4-2-1-3-11(12)9-5-7-10(8-6-9)13(15)16/h5-8,11-12,14H,1-4H2,(H,15,16)/p-1/t11-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.1387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.26 g/mol  logS: -2.59115  SlogP: 1.0686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142953  Sterimol/B1: 2.25049  Sterimol/B2: 3.12408  Sterimol/B3: 4.211
  Sterimol/B4: 4.30143  Sterimol/L: 13.7206 
 
 Surface and Volume Properties
  Accessible surface: 419.714  Positive charged surface: 252.358  Negative charged surface: 167.356  Volume: 217.125
  Hydrophobic surface: 294.244  Hydrophilic surface: 125.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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: 1
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Parent related molecule:


MMs02361368
NCID-ZINC01748063