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SIAL-ZINC04792597

 MMsINC code: MMs03925477
Type: Neutral
Formula: C9H19NO
SMILES:   O=C(C(C)(C)C)CCN(C)C
InChI:   InChI=1/C9H19NO/c1-9(2,3)8(11)6-7-10(4)5/h6-7H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.9997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.257 g/mol  logS: -0.31437  SlogP: 1.5533  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.11969  Sterimol/B1: 2.52013  Sterimol/B2: 2.55915  Sterimol/B3: 4.24386
  Sterimol/B4: 4.37976  Sterimol/L: 12.1125 
 
 Surface and Volume Properties
  Accessible surface: 391.084  Positive charged surface: 314.323  Negative charged surface: 76.761  Volume: 184.625
  Hydrophobic surface: 312.665  Hydrophilic surface: 78.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs03925478
SIAL-ZINC04792597