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ALFAAESAR-ZINC02384645

 MMsINC code: MMs00023036
Type: Neutral
Formula: C7H14O2
SMILES:   O(C(=O)C(CCC)C)C
InChI:   InChI=1/C7H14O2/c1-4-5-6(2)7(8)9-3/h6H,4-5H2,1-3H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.1766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.187 g/mol  logS: -1.44005  SlogP: 1.5956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748955  Sterimol/B1: 2.49145  Sterimol/B2: 2.70447  Sterimol/B3: 3.10109
  Sterimol/B4: 4.49988  Sterimol/L: 12.1165 
 
 Surface and Volume Properties
  Accessible surface: 344.626  Positive charged surface: 268.244  Negative charged surface: 76.3813  Volume: 145.5
  Hydrophobic surface: 266.691  Hydrophilic surface: 77.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.