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NCID-ZINC01662153

 MMsINC code: MMs02298999
Type: Neutral
Formula: C11H21NO
SMILES:   O=C(C(C)(C)C)CN1CCCCC1
InChI:   InChI=1/C11H21NO/c1-11(2,3)10(13)9-12-7-5-4-6-8-12/h4-9H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.4683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.295 g/mol  logS: -1.1866  SlogP: 2.0875  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.113311  Sterimol/B1: 2.56143  Sterimol/B2: 2.69116  Sterimol/B3: 4.15483
  Sterimol/B4: 4.95995  Sterimol/L: 12.3933 
 
 Surface and Volume Properties
  Accessible surface: 417.726  Positive charged surface: 321.232  Negative charged surface: 96.494  Volume: 206.75
  Hydrophobic surface: 345.429  Hydrophilic surface: 72.297
 
 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


MMs02299000
NCID-ZINC01662153