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NCID-ZINC01653318

 MMsINC code: MMs02292358
Type: Neutral
Formula: C3H7NO
SMILES:   O=CC(N)C
InChI:   InChI=1/C3H7NO/c1-3(4)2-5/h2-3H,4H2,1H3/t3-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.5774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 73.095 g/mol  logS: 0.35834  SlogP: -0.4675  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.310189  Sterimol/B1: 2.4525  Sterimol/B2: 2.60999  Sterimol/B3: 2.92467
  Sterimol/B4: 4.07124  Sterimol/L: 7.38813 
 
 Surface and Volume Properties
  Accessible surface: 235.582  Positive charged surface: 164.309  Negative charged surface: 71.2728  Volume: 77.625
  Hydrophobic surface: 94.1622  Hydrophilic surface: 141.4198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.