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ACROSORGANICS-ZINC01690994

 MMsINC code: MMs00011091
Type: Neutral
Formula: C5H10O2
SMILES:   OCCCCC=O
InChI:   InChI=1/C5H10O2/c6-4-2-1-3-5-7/h4,7H,1-3,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.87035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.133 g/mol  logS: 0.29399  SlogP: 0.3479  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0912032  Sterimol/B1: 2.33208  Sterimol/B2: 2.52648  Sterimol/B3: 2.62218
  Sterimol/B4: 3.12393  Sterimol/L: 10.8791 
 
 Surface and Volume Properties
  Accessible surface: 291.589  Positive charged surface: 217.329  Negative charged surface: 74.2608  Volume: 111.125
  Hydrophobic surface: 174.599  Hydrophilic surface: 116.99
 
 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.