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NCID-ZINC01678507

 MMsINC code: MMs02313255
Type: Neutral
Formula: C9H19NO
SMILES:   O=CC(CNC(C)(C)C)(C)C
InChI:   InChI=1/C9H19NO/c1-8(2,3)10-6-9(4,5)7-11/h7,10H,6H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.257 g/mol  logS: -0.65712  SlogP: 1.5996  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.253964  Sterimol/B1: 2.06216  Sterimol/B2: 3.2594  Sterimol/B3: 3.77012
  Sterimol/B4: 4.96154  Sterimol/L: 10.7487 
 
 Surface and Volume Properties
  Accessible surface: 377  Positive charged surface: 259.262  Negative charged surface: 117.737  Volume: 184.25
  Hydrophobic surface: 237.696  Hydrophilic surface: 139.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02313256
NCID-ZINC01678507