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PUBCHEM-ZINC06036675

 MMsINC code: MMs03506573
Type: Neutral
Formula: C7H12O3
SMILES:   O(CC(O)C)CC#CCO
InChI:   InChI=1/C7H12O3/c1-7(9)6-10-5-3-2-4-8/h7-9H,4-6H2,1H3/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.3479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.17 g/mol  logS: -0.58355  SlogP: -0.620492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708803  Sterimol/B1: 2.23845  Sterimol/B2: 2.50422  Sterimol/B3: 4.10275
  Sterimol/B4: 4.77704  Sterimol/L: 12.753 
 
 Surface and Volume Properties
  Accessible surface: 380.79  Positive charged surface: 272.175  Negative charged surface: 108.615  Volume: 149.75
  Hydrophobic surface: 186.724  Hydrophilic surface: 194.066
 
 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: no related molecules available.