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AURORAFEINCHEMIE-ZINC00001146

 MMsINC code: MMs00445467
Type: Ionized
Formula: C13H15O3-
SMILES:   OC1(CCCCC1C(=O)[O-])c1ccccc1
InChI:   InChI=1/C13H16O3/c14-12(15)11-8-4-5-9-13(11,16)10-6-2-1-3-7-10/h1-3,6-7,11,16H,4-5,8-9H2,(H,14,15)/p-1/t11-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.2075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.26 g/mol  logS: -2.43804  SlogP: 1.1258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229574  Sterimol/B1: 3.56662  Sterimol/B2: 3.81256  Sterimol/B3: 4.07448
  Sterimol/B4: 5.28582  Sterimol/L: 12.2128 
 
 Surface and Volume Properties
  Accessible surface: 411.835  Positive charged surface: 247.672  Negative charged surface: 164.162  Volume: 214
  Hydrophobic surface: 326.992  Hydrophilic surface: 84.843
 
 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:


MMs00445466
AURORAFEINCHEMIE-ZINC00001146