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PUBCHEM-ZINC03603211

 MMsINC code: MMs03019626
Type: Ionized
Formula: C13H21O2-
SMILES:   O=C([O-])C1CCC(CC1)CC1CCCC1
InChI:   InChI=1/C13H22O2/c14-13(15)12-7-5-11(6-8-12)9-10-3-1-2-4-10/h10-12H,1-9H2,(H,14,15)/p-1/t11-,12-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.5017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.309 g/mol  logS: -4.69063  SlogP: 2.123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104674  Sterimol/B1: 2.43937  Sterimol/B2: 2.55926  Sterimol/B3: 4.1475
  Sterimol/B4: 4.80519  Sterimol/L: 13.8574 
 
 Surface and Volume Properties
  Accessible surface: 437.666  Positive charged surface: 324.447  Negative charged surface: 113.219  Volume: 225.75
  Hydrophobic surface: 353.765  Hydrophilic surface: 83.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs03019625
PUBCHEM-ZINC03603211