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NCID-ZINC01577860

 MMsINC code: MMs02236044
Type: Neutral
Formula: C9H19NO2
SMILES:   O=[N+]([O-])C(CC(C)C)CC(C)C
InChI:   InChI=1/C9H19NO2/c1-7(2)5-9(10(11)12)6-8(3)4/h7-9H,5-6H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.1919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.256 g/mol  logS: -3.47009  SlogP: 2.7239  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.138278  Sterimol/B1: 2.56389  Sterimol/B2: 2.86254  Sterimol/B3: 4.11065
  Sterimol/B4: 4.78482  Sterimol/L: 12.2395 
 
 Surface and Volume Properties
  Accessible surface: 395.464  Positive charged surface: 247.534  Negative charged surface: 147.93  Volume: 189.875
  Hydrophobic surface: 254.176  Hydrophilic surface: 141.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.