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NCID-ZINC05046235

 MMsINC code: MMs02431710
Type: Ionized
Formula: C9H13O3-
SMILES:   OC1CC2CCC1(C)C2C(=O)[O-]
InChI:   InChI=1/C9H14O3/c1-9-3-2-5(4-6(9)10)7(9)8(11)12/h5-7,10H,2-4H2,1H3,(H,11,12)/p-1/t5-,6+,7-,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.9048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.2 g/mol  logS: -0.97164  SlogP: -0.4666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.677523  Sterimol/B1: 3.17354  Sterimol/B2: 3.39973  Sterimol/B3: 3.97534
  Sterimol/B4: 5.78686  Sterimol/L: 8.06589 
 
 Surface and Volume Properties
  Accessible surface: 328.835  Positive charged surface: 207.906  Negative charged surface: 120.929  Volume: 161.125
  Hydrophobic surface: 202.844  Hydrophilic surface: 125.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs02431709
NCID-ZINC05046235