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PUBCHEM-ZINC05599352

 MMsINC code: MMs03319364
Type: Neutral
Formula: C7H15NO2
SMILES:   O(N=C(C)C)C(CC)CO
InChI:   InChI=1/C7H15NO2/c1-4-7(5-9)10-8-6(2)3/h7,9H,4-5H2,1-3H3/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.6693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.202 g/mol  logS: -0.4906  SlogP: 1.1697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173179  Sterimol/B1: 2.09658  Sterimol/B2: 3.02768  Sterimol/B3: 3.81428
  Sterimol/B4: 6.21106  Sterimol/L: 10.4659 
 
 Surface and Volume Properties
  Accessible surface: 381.43  Positive charged surface: 288.264  Negative charged surface: 93.1659  Volume: 158.75
  Hydrophobic surface: 298.261  Hydrophilic surface: 83.169
 
 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.