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NCID-ZINC01705416

 MMsINC code: MMs02333973
Type: Neutral
Formula: C7H14O3
SMILES:   O(C(=O)C(C)C)CCCO
InChI:   InChI=1/C7H14O3/c1-6(2)7(9)10-5-3-4-8/h6,8H,3-5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.70657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.186 g/mol  logS: -0.40884  SlogP: 0.568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512227  Sterimol/B1: 2.44581  Sterimol/B2: 2.87818  Sterimol/B3: 2.96611
  Sterimol/B4: 4.47465  Sterimol/L: 13.0309 
 
 Surface and Volume Properties
  Accessible surface: 371.677  Positive charged surface: 280.279  Negative charged surface: 91.398  Volume: 152.75
  Hydrophobic surface: 245.588  Hydrophilic surface: 126.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.