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CHEMBLOCK-ZINC04525439

 MMsINC code: MMs00555249
Type: Neutral
Formula: C15H20O2
SMILES:   OC(=O)C1CC(C(C)C1(C)C)c1ccccc1
InChI:   InChI=1/C15H20O2/c1-10-12(11-7-5-4-6-8-11)9-13(14(16)17)15(10,2)3/h4-8,10,12-13H,9H2,1-3H3,(H,16,17)/t10-,12-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.9481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.323 g/mol  logS: -3.9735  SlogP: 3.537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201161  Sterimol/B1: 2.28682  Sterimol/B2: 3.1987  Sterimol/B3: 5.08098
  Sterimol/B4: 5.2206  Sterimol/L: 12.8143 
 
 Surface and Volume Properties
  Accessible surface: 438.044  Positive charged surface: 278.045  Negative charged surface: 159.999  Volume: 241.625
  Hydrophobic surface: 317.061  Hydrophilic surface: 120.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00555250
CHEMBLOCK-ZINC04525439