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PUBCHEM-ZINC05157086

 MMsINC code: MMs03213533
Type: Neutral
Formula: C4H9NO2
SMILES:   OC1CNCC1O
InChI:   InChI=1/C4H9NO2/c6-3-1-5-2-4(3)7/h3-7H,1-2H2/t3-,4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.7276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 103.121 g/mol  logS: 0.89876  SlogP: -1.6886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.263132  Sterimol/B1: 2.52456  Sterimol/B2: 3.03268  Sterimol/B3: 3.03326
  Sterimol/B4: 3.89239  Sterimol/L: 7.58089 
 
 Surface and Volume Properties
  Accessible surface: 264.029  Positive charged surface: 215.415  Negative charged surface: 48.6136  Volume: 99.125
  Hydrophobic surface: 128.925  Hydrophilic surface: 135.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.