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NCID-ZINC01599855

 MMsINC code: MMs02253060
Type: Neutral
Formula: C7H12O3
SMILES:   OC1(CCCC1)CC(O)=O
InChI:   InChI=1/C7H12O3/c8-6(9)5-7(10)3-1-2-4-7/h10H,1-5H2,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.9367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.17 g/mol  logS: -0.22168  SlogP: 0.7662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184131  Sterimol/B1: 2.25181  Sterimol/B2: 2.81191  Sterimol/B3: 3.68324
  Sterimol/B4: 4.49538  Sterimol/L: 10.2977 
 
 Surface and Volume Properties
  Accessible surface: 319.677  Positive charged surface: 225.584  Negative charged surface: 94.0924  Volume: 137.75
  Hydrophobic surface: 203.211  Hydrophilic surface: 116.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02253061
NCID-ZINC01599855