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NCID-ZINC05105708

 MMsINC code: MMs02441965
Type: Ionized
Formula: C8H11O3-
SMILES:   OC1CCC(=CCC1)C(=O)[O-]
InChI:   InChI=1/C8H12O3/c9-7-3-1-2-6(4-5-7)8(10)11/h2,7,9H,1,3-5H2,(H,10,11)/p-1/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.1103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.173 g/mol  logS: -0.47592  SlogP: -0.4024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200973  Sterimol/B1: 2.54266  Sterimol/B2: 2.88649  Sterimol/B3: 3.23976
  Sterimol/B4: 5.64834  Sterimol/L: 10.2532 
 
 Surface and Volume Properties
  Accessible surface: 328.451  Positive charged surface: 202.272  Negative charged surface: 126.179  Volume: 148
  Hydrophobic surface: 181.939  Hydrophilic surface: 146.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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MMs02441964
NCID-ZINC05105708