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CHEMBRIDGE-ZINC01814626

 MMsINC code: MMs00698645
Type: Neutral
Formula: C10H23NO2
SMILES:   OC(CCCC(NCCO)C)(C)C
InChI:   InChI=1/C10H23NO2/c1-9(11-7-8-12)5-4-6-10(2,3)13/h9,11-13H,4-8H2,1-3H3/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=30.9749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.299 g/mol  logS: -0.53934  SlogP: 0.898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111462  Sterimol/B1: 2.41168  Sterimol/B2: 3.11238  Sterimol/B3: 3.5688
  Sterimol/B4: 6.44478  Sterimol/L: 12.8509 
 
 Surface and Volume Properties
  Accessible surface: 452.832  Positive charged surface: 352.912  Negative charged surface: 99.9201  Volume: 214
  Hydrophobic surface: 299.919  Hydrophilic surface: 152.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00698646
CHEMBRIDGE-ZINC01814626