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ACROSORGANICS-ZINC01574930

MMsINC code: MMs00009326

Type: Neutral
Formula: C4H9NO
SMILES:   OC1CCNC1
InChI:   InChI=1/C4H9NO/c6-4-1-2-5-3-4/h4-6H,1-3H2/t4-/m0/s1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=16.459 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: 0.256979  Sterimol/B1: 2.29555  Sterimol/B2: 2.73806  Sterimol/B3: 3.0125
  Sterimol/B4: 4.48082  Sterimol/L: 7.85582 
 
 Surface and Volume Properties
  Accessible surface: 253.573  Positive charged surface: 214.659  Negative charged surface: 38.9142  Volume: 93.5
  Hydrophobic surface: 169.127  Hydrophilic surface: 84.446
 
 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


MMs00009327
ACROSORGANICS-ZINC01574930