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NCID-ZINC01722695

 MMsINC code: MMs02347111
Type: Neutral
Formula: C10H21NO2
SMILES:   O(C(=O)C(C)(C)C)CN(CC)CC
InChI:   InChI=1/C10H21NO2/c1-6-11(7-2)8-13-9(12)10(3,4)5/h6-8H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.9903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.283 g/mol  logS: -0.86919  SlogP: 1.875  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166007  Sterimol/B1: 2.50314  Sterimol/B2: 3.08473  Sterimol/B3: 4.00131
  Sterimol/B4: 5.90417  Sterimol/L: 11.913 
 
 Surface and Volume Properties
  Accessible surface: 422.325  Positive charged surface: 313.655  Negative charged surface: 108.67  Volume: 210.5
  Hydrophobic surface: 300.887  Hydrophilic surface: 121.438
 
 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: no related molecules available.