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PUBCHEM-ZINC05852882

 MMsINC code: MMs03417847
Type: Ionized
Formula: C10H15O3-
SMILES:   OC1CCCC1C(CC=C)C(=O)[O-]
InChI:   InChI=1/C10H16O3/c1-2-4-8(10(12)13)7-5-3-6-9(7)11/h2,7-9,11H,1,3-6H2,(H,12,13)/p-1/t7-,8-,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.4692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.227 g/mol  logS: -1.2363  SlogP: 0.0896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122886  Sterimol/B1: 2.44263  Sterimol/B2: 2.76925  Sterimol/B3: 3.8686
  Sterimol/B4: 5.69182  Sterimol/L: 11.586 
 
 Surface and Volume Properties
  Accessible surface: 379.122  Positive charged surface: 236.537  Negative charged surface: 142.584  Volume: 183
  Hydrophobic surface: 240.331  Hydrophilic surface: 138.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs03417846
PUBCHEM-ZINC05852882