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ACROSORGANICS-ZINC00895494

MMsINC code: MMs00008173

Type: Neutral
Formula: C3H9NO
SMILES:   [O-][N+](C)(C)C
InChI:   InChI=1/C3H9NO/c1-4(2,3)5/h1-3H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=18.054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 75.111 g/mol  logS: 0.17828  SlogP: 0.1904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.437046  Sterimol/B1: 2.57512  Sterimol/B2: 3.50443  Sterimol/B3: 3.64007
  Sterimol/B4: 3.76307  Sterimol/L: 6.67572 
 
 Surface and Volume Properties
  Accessible surface: 242.16  Positive charged surface: 208.55  Negative charged surface: 33.6098  Volume: 84.75
  Hydrophobic surface: 208.55  Hydrophilic surface: 33.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.