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SIAL-ZINC05019352

 MMsINC code: MMs03926765
Type: Neutral
Formula: C7H10O3
SMILES:   O=C1CC(CCC1)C(O)=O
InChI:   InChI=1/C7H10O3/c8-6-3-1-2-5(4-6)7(9)10/h5H,1-4H2,(H,9,10)/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.1215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.154 g/mol  logS: 0.00957  SlogP: 0.8303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147402  Sterimol/B1: 2.606  Sterimol/B2: 2.65829  Sterimol/B3: 3.18984
  Sterimol/B4: 5.19424  Sterimol/L: 9.95195 
 
 Surface and Volume Properties
  Accessible surface: 310.221  Positive charged surface: 200.998  Negative charged surface: 109.223  Volume: 132.375
  Hydrophobic surface: 175.743  Hydrophilic surface: 134.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03926766
SIAL-ZINC05019352