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SIAL-ZINC04521098

 MMsINC code: MMs03916503
Type: Neutral
Formula: C7H12O3
SMILES:   O(C(=O)C)C1CCCC1O
InChI:   InChI=1/C7H12O3/c1-5(8)10-7-4-2-3-6(7)9/h6-7,9H,2-4H2,1H3/t6-,7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.6992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.17 g/mol  logS: -0.55768  SlogP: 0.4629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111379  Sterimol/B1: 2.57864  Sterimol/B2: 3.44346  Sterimol/B3: 3.75532
  Sterimol/B4: 3.96469  Sterimol/L: 10.6025 
 
 Surface and Volume Properties
  Accessible surface: 339.964  Positive charged surface: 238.844  Negative charged surface: 101.121  Volume: 143.125
  Hydrophobic surface: 251.033  Hydrophilic surface: 88.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.