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PUBCHEM-ZINC05383697

 MMsINC code: MMs03253706
Type: Neutral
Formula: C10H15NO2
SMILES:   OC(=O)C(n1cccc1)C(C)(C)C
InChI:   InChI=1/C10H15NO2/c1-10(2,3)8(9(12)13)11-6-4-5-7-11/h4-8H,1-3H3,(H,12,13)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=46.3065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.235 g/mol  logS: -0.65047  SlogP: 2.2554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.308683  Sterimol/B1: 3.28043  Sterimol/B2: 3.53644  Sterimol/B3: 4.02994
  Sterimol/B4: 4.94166  Sterimol/L: 10.3689 
 
 Surface and Volume Properties
  Accessible surface: 367.831  Positive charged surface: 227.964  Negative charged surface: 139.867  Volume: 183.625
  Hydrophobic surface: 229.668  Hydrophilic surface: 138.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03253707
PUBCHEM-ZINC05383697