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NCID-ZINC01706679

 MMsINC code: MMs02335122
Type: Neutral
Formula: C3H9NO
SMILES:   ON(CC)C
InChI:   InChI=1/C3H9NO/c1-3-4(2)5/h5H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.6684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 75.111 g/mol  logS: 0.51192  SlogP: 0.3273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164032  Sterimol/B1: 2.5707  Sterimol/B2: 2.98012  Sterimol/B3: 2.99366
  Sterimol/B4: 3.4636  Sterimol/L: 8.026 
 
 Surface and Volume Properties
  Accessible surface: 246.288  Positive charged surface: 195.551  Negative charged surface: 50.7363  Volume: 86.5
  Hydrophobic surface: 166.21  Hydrophilic surface: 80.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.