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ACROSORGANICS-ZINC02140994

MMsINC code: MMs00012899

Type: Neutral
Formula: C4H9NO
SMILES:   OC1CCNC1
InChI:   InChI=1/C4H9NO/c6-4-1-2-5-3-4/h4-6H,1-3H2/t4-/m1/s1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=14.477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 87.122 g/mol  logS: 0.49445  SlogP: -0.6594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229767  Sterimol/B1: 2.29667  Sterimol/B2: 2.49392  Sterimol/B3: 2.92643
  Sterimol/B4: 4.50463  Sterimol/L: 7.87704 
 
 Surface and Volume Properties
  Accessible surface: 252.162  Positive charged surface: 213.582  Negative charged surface: 38.5794  Volume: 92.75
  Hydrophobic surface: 167.286  Hydrophilic surface: 84.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00012900
ACROSORGANICS-ZINC02140994