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NCID-ZINC01643384

 MMsINC code: MMs02284858
Type: Neutral
Formula: C7H15NO
SMILES:   O=C(N)CCCC(C)C
InChI:   InChI=1/C7H15NO/c1-6(2)4-3-5-7(8)9/h6H,3-5H2,1-2H3,(H2,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.07865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.203 g/mol  logS: -2.13911  SlogP: 1.298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746035  Sterimol/B1: 2.41776  Sterimol/B2: 2.81555  Sterimol/B3: 3.06001
  Sterimol/B4: 4.35389  Sterimol/L: 11.8826 
 
 Surface and Volume Properties
  Accessible surface: 347.161  Positive charged surface: 260.038  Negative charged surface: 87.1234  Volume: 148.625
  Hydrophobic surface: 196.201  Hydrophilic surface: 150.96
 
 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.