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PUBCHEM-ZINC06293200

 MMsINC code: MMs03660691
Type: Neutral
Formula: C7H10O4
SMILES:   OC1CCC(CC1=O)C(O)=O
InChI:   InChI=1/C7H10O4/c8-5-2-1-4(7(10)11)3-6(5)9/h4-5,8H,1-3H2,(H,10,11)/t4-,5+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.8661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.153 g/mol  logS: 0.09403  SlogP: -0.1989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193812  Sterimol/B1: 2.44526  Sterimol/B2: 3.01205  Sterimol/B3: 3.18891
  Sterimol/B4: 5.24709  Sterimol/L: 9.91384 
 
 Surface and Volume Properties
  Accessible surface: 322.067  Positive charged surface: 206.435  Negative charged surface: 115.632  Volume: 139.625
  Hydrophobic surface: 144.529  Hydrophilic surface: 177.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules


MMs03660692
PUBCHEM-ZINC06293200