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ACROSORGANICS-ZINC01684990

 MMsINC code: MMs00010889
Type: Neutral
Formula: C4H9NO
SMILES:   O=C(NC)CC
InChI:   InChI=1/C4H9NO/c1-3-4(6)5-2/h3H2,1-2H3,(H,5,6)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.98118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 87.122 g/mol  logS: 0.02776  SlogP: 0.1424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0716202  Sterimol/B1: 2.37492  Sterimol/B2: 2.37498  Sterimol/B3: 2.7413
  Sterimol/B4: 3.15809  Sterimol/L: 9.64986 
 
 Surface and Volume Properties
  Accessible surface: 269.069  Positive charged surface: 217.671  Negative charged surface: 51.3975  Volume: 97.25
  Hydrophobic surface: 191.582  Hydrophilic surface: 77.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.