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PUBCHEM-ZINC00392266

 MMsINC code: MMs02672110
Type: Ionized
Formula: C9H15O2-
SMILES:   O=C([O-])CC1CCCCC1C
InChI:   InChI=1/C9H16O2/c1-7-4-2-3-5-8(7)6-9(10)11/h7-8H,2-6H2,1H3,(H,10,11)/p-1/t7-,8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.1647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.217 g/mol  logS: -3.04524  SlogP: 0.9527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239099  Sterimol/B1: 2.2362  Sterimol/B2: 2.4561  Sterimol/B3: 4.01313
  Sterimol/B4: 5.86462  Sterimol/L: 10.7301 
 
 Surface and Volume Properties
  Accessible surface: 348.104  Positive charged surface: 235.769  Negative charged surface: 112.335  Volume: 163.875
  Hydrophobic surface: 241.691  Hydrophilic surface: 106.413
 
 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:


MMs02672109
PUBCHEM-ZINC00392266