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NCID-ZINC01618172

 MMsINC code: MMs02267078
Type: Ionized
Formula: C8H9O3-
SMILES:   O=C1C2CC(CC2C(=O)[O-])C1
InChI:   InChI=1/C8H10O3/c9-7-3-4-1-5(7)6(2-4)8(10)11/h4-6H,1-3H2,(H,10,11)/p-1/t4-,5+,6+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.8264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.157 g/mol  logS: -0.35061  SlogP: -0.6485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.405164  Sterimol/B1: 2.20057  Sterimol/B2: 3.15017  Sterimol/B3: 3.90484
  Sterimol/B4: 4.71169  Sterimol/L: 9.40647 
 
 Surface and Volume Properties
  Accessible surface: 311.629  Positive charged surface: 175.524  Negative charged surface: 136.105  Volume: 139
  Hydrophobic surface: 185.159  Hydrophilic surface: 126.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02267077
NCID-ZINC01618172