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NCID-ZINC01571067

 MMsINC code: MMs02231265
Type: Neutral
Formula: C5H10O2
SMILES:   O(CCC(=O)C)C
InChI:   InChI=1/C5H10O2/c1-5(6)3-4-7-2/h3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.14661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.133 g/mol  logS: 0.04619  SlogP: 0.6119  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0610399  Sterimol/B1: 2.37569  Sterimol/B2: 2.51208  Sterimol/B3: 2.59577
  Sterimol/B4: 3.43066  Sterimol/L: 10.6419 
 
 Surface and Volume Properties
  Accessible surface: 301.927  Positive charged surface: 233.934  Negative charged surface: 67.9927  Volume: 110.875
  Hydrophobic surface: 254.408  Hydrophilic surface: 47.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.