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ACROSORGANICS-ZINC01691361

MMsINC code: MMs00011111

Type: Neutral
Formula: C3H9NO
SMILES:   OCCNC
InChI:   InChI=1/C3H9NO/c1-4-2-3-5/h4-5H,2-3H2,1H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=11.6623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 75.111 g/mol  logS: 0.84506  SlogP: -0.8019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146369  Sterimol/B1: 2.385  Sterimol/B2: 2.52269  Sterimol/B3: 2.84129
  Sterimol/B4: 3.095  Sterimol/L: 8.48582 
 
 Surface and Volume Properties
  Accessible surface: 253.948  Positive charged surface: 229.203  Negative charged surface: 24.7457  Volume: 86.125
  Hydrophobic surface: 177.055  Hydrophilic surface: 76.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00011112
ACROSORGANICS-ZINC01691361