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KEYORGANICS-ZINC01393006

 MMsINC code: MMs02101095
Type: Neutral
Formula: C11H17NO2
SMILES:   O(C(=O)C(n1cccc1)C(C)(C)C)C
InChI:   InChI=1/C11H17NO2/c1-11(2,3)9(10(13)14-4)12-7-5-6-8-12/h5-9H,1-4H3/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.4645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.262 g/mol  logS: -1.0628  SlogP: 2.3438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.25536  Sterimol/B1: 2.75883  Sterimol/B2: 3.34406  Sterimol/B3: 3.99741
  Sterimol/B4: 6.11745  Sterimol/L: 11.702 
 
 Surface and Volume Properties
  Accessible surface: 400.886  Positive charged surface: 273.467  Negative charged surface: 127.42  Volume: 205.375
  Hydrophobic surface: 310.289  Hydrophilic surface: 90.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.