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APOLLO-ZINC00165834

 MMsINC code: MMs00047912
Type: Neutral
Formula: C14H20O2
SMILES:   O(C(=O)C(C)c1ccc(cc1)CC(C)C)C
InChI:   InChI=1/C14H20O2/c1-10(2)9-12-5-7-13(8-6-12)11(3)14(15)16-4/h5-8,10-11H,9H2,1-4H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.6132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.312 g/mol  logS: -4.04943  SlogP: 3.16157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0852295  Sterimol/B1: 2.38578  Sterimol/B2: 3.08714  Sterimol/B3: 3.80506
  Sterimol/B4: 5.89181  Sterimol/L: 14.6639 
 
 Surface and Volume Properties
  Accessible surface: 476.092  Positive charged surface: 343.483  Negative charged surface: 132.609  Volume: 242.375
  Hydrophobic surface: 388.652  Hydrophilic surface: 87.44
 
 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.