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PHARMEK-ZINC01872820

 MMsINC code: MMs02623597
Type: Neutral
Formula: C9H16O3
SMILES:   O1C(=O)C(CC1CO)CCCC
InChI:   InChI=1/C9H16O3/c1-2-3-4-7-5-8(6-10)12-9(7)11/h7-8,10H,2-6H2,1H3/t7-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=20.4317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.224 g/mol  logS: -1.77613  SlogP: 1.1006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0836383  Sterimol/B1: 2.77171  Sterimol/B2: 3.42069  Sterimol/B3: 3.67023
  Sterimol/B4: 3.79566  Sterimol/L: 13.6185 
 
 Surface and Volume Properties
  Accessible surface: 391.362  Positive charged surface: 293.378  Negative charged surface: 97.9845  Volume: 177.375
  Hydrophobic surface: 260.155  Hydrophilic surface: 131.207
 
 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.