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NCID-ZINC01598157

 MMsINC code: MMs02251820
Type: Ionized
Formula: C8H13O2-
SMILES:   O=C([O-])C1CC1(CC)CC
InChI:   InChI=1/C8H14O2/c1-3-8(4-2)5-6(8)7(9)10/h6H,3-5H2,1-2H3,(H,9,10)/p-1/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.7594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.19 g/mol  logS: -2.21657  SlogP: 0.5626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.431219  Sterimol/B1: 2.35592  Sterimol/B2: 3.84045  Sterimol/B3: 3.84183
  Sterimol/B4: 5.86478  Sterimol/L: 9.3595 
 
 Surface and Volume Properties
  Accessible surface: 332.183  Positive charged surface: 202.726  Negative charged surface: 129.458  Volume: 150.75
  Hydrophobic surface: 195.011  Hydrophilic surface: 137.172
 
 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:


MMs02251819
NCID-ZINC01598157