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ACROSORGANICS-ZINC01599098

 MMsINC code: MMs00009763
Type: Neutral
Formula: C4H9NO
SMILES:   O=C(NCC)C
InChI:   InChI=1/C4H9NO/c1-3-5-4(2)6/h3H2,1-2H3,(H,5,6)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.27666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 87.122 g/mol  logS: -0.09768  SlogP: 0.1424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718413  Sterimol/B1: 2.3748  Sterimol/B2: 2.37569  Sterimol/B3: 2.44956
  Sterimol/B4: 3.83681  Sterimol/L: 9.3871 
 
 Surface and Volume Properties
  Accessible surface: 270.59  Positive charged surface: 190.763  Negative charged surface: 79.8264  Volume: 97.875
  Hydrophobic surface: 188.846  Hydrophilic surface: 81.744
 
 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.