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PUBCHEM-ZINC05759842

 MMsINC code: MMs03373480
Type: Ionized
Formula: C13H21O2-
SMILES:   O=C([O-])C(C)C=1CCC(CC=1)CC(C)C
InChI:   InChI=1/C13H22O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h6,9-11H,4-5,7-8H2,1-3H3,(H,14,15)/p-1/t10-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.5801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.309 g/mol  logS: -4.07683  SlogP: 2.145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115757  Sterimol/B1: 2.73471  Sterimol/B2: 2.87901  Sterimol/B3: 4.1602
  Sterimol/B4: 4.89554  Sterimol/L: 13.8272 
 
 Surface and Volume Properties
  Accessible surface: 451.697  Positive charged surface: 307.157  Negative charged surface: 144.54  Volume: 230.5
  Hydrophobic surface: 306.871  Hydrophilic surface: 144.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs03373479
PUBCHEM-ZINC05759842