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NCID-ZINC05189877

 MMsINC code: MMs02447306
Type: Ionized
Formula: C8H11O3-
SMILES:   O=C1CC(CC1)CCC(=O)[O-]
InChI:   InChI=1/C8H12O3/c9-7-3-1-6(5-7)2-4-8(10)11/h6H,1-5H2,(H,10,11)/p-1/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.1093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.173 g/mol  logS: -0.45265  SlogP: -0.1143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10339  Sterimol/B1: 2.39057  Sterimol/B2: 2.77317  Sterimol/B3: 2.95884
  Sterimol/B4: 4.84785  Sterimol/L: 11.302 
 
 Surface and Volume Properties
  Accessible surface: 343.055  Positive charged surface: 207.916  Negative charged surface: 135.14  Volume: 149.125
  Hydrophobic surface: 198.192  Hydrophilic surface: 144.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs02447305
NCID-ZINC05189877