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IBS-ZINC02120169

 MMsINC code: MMs01789999
Type: Ionized
Formula: C12H17O3-
SMILES:   o1cccc1C(CCC(C)C)CC(=O)[O-]
InChI:   InChI=1/C12H18O3/c1-9(2)5-6-10(8-12(13)14)11-4-3-7-15-11/h3-4,7,9-10H,5-6,8H2,1-2H3,(H,13,14)/p-1/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.06418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.265 g/mol  logS: -3.57234  SlogP: 1.9394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17806  Sterimol/B1: 2.1727  Sterimol/B2: 4.21002  Sterimol/B3: 4.91476
  Sterimol/B4: 5.0766  Sterimol/L: 12.4281 
 
 Surface and Volume Properties
  Accessible surface: 444.855  Positive charged surface: 267.273  Negative charged surface: 177.581  Volume: 217.75
  Hydrophobic surface: 317.133  Hydrophilic surface: 127.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs01789998
IBS-ZINC02120169