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PUBCHEM-ZINC05733323

 MMsINC code: MMs03364246
Type: Neutral
Formula: C9H19NO
SMILES:   O=C(N)C(C(C)(C)C)C(C)C
InChI:   InChI=1/C9H19NO/c1-6(2)7(8(10)11)9(3,4)5/h6-7H,1-5H3,(H2,10,11)/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.257 g/mol  logS: -2.8561  SlogP: 1.79  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.299656  Sterimol/B1: 2.19519  Sterimol/B2: 2.96457  Sterimol/B3: 3.67553
  Sterimol/B4: 6.51399  Sterimol/L: 9.2323 
 
 Surface and Volume Properties
  Accessible surface: 348.53  Positive charged surface: 242.187  Negative charged surface: 106.343  Volume: 175.25
  Hydrophobic surface: 192.642  Hydrophilic surface: 155.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.