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NCID-ZINC01716852

 MMsINC code: MMs02342440
Type: Neutral
Formula: C9H19NO
SMILES:   O1CC(NC1CC(C)C)(C)C
InChI:   InChI=1/C9H19NO/c1-7(2)5-8-10-9(3,4)6-11-8/h7-8,10H,5-6H2,1-4H3/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.257 g/mol  logS: -1.74353  SlogP: 1.757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121245  Sterimol/B1: 2.62809  Sterimol/B2: 3.02268  Sterimol/B3: 3.62374
  Sterimol/B4: 4.38513  Sterimol/L: 11.8346 
 
 Surface and Volume Properties
  Accessible surface: 385.458  Positive charged surface: 293.265  Negative charged surface: 92.1937  Volume: 182.375
  Hydrophobic surface: 281.52  Hydrophilic surface: 103.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.