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CHEMBLOCK-ZINC00106435

 MMsINC code: MMs00498426
Type: Neutral
Formula: C12H23NO2
SMILES:   O(C(C(C)(C)C)CN1CCCC1)C(=O)C
InChI:   InChI=1/C12H23NO2/c1-10(14)15-11(12(2,3)4)9-13-7-5-6-8-13/h11H,5-9H2,1-4H3/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=51.4888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.321 g/mol  logS: -1.38886  SlogP: 2.06  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141744  Sterimol/B1: 2.06698  Sterimol/B2: 3.39371  Sterimol/B3: 3.43562
  Sterimol/B4: 7.88722  Sterimol/L: 11.9538 
 
 Surface and Volume Properties
  Accessible surface: 443.243  Positive charged surface: 326.899  Negative charged surface: 116.344  Volume: 233.5
  Hydrophobic surface: 368.806  Hydrophilic surface: 74.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00498427
CHEMBLOCK-ZINC00106435