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CHEMBLOCK-ZINC01436386

 MMsINC code: MMs00525113
Type: Neutral
Formula: C15H22O
SMILES:   OC(c1cccc(C)c1C)C1CCCCC1
InChI:   InChI=1/C15H22O/c1-11-7-6-10-14(12(11)2)15(16)13-8-4-3-5-9-13/h6-7,10,13,15-16H,3-5,8-9H2,1-2H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.34 g/mol  logS: -4.27811  SlogP: 4.01264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154207  Sterimol/B1: 2.37155  Sterimol/B2: 3.56671  Sterimol/B3: 3.87792
  Sterimol/B4: 5.83304  Sterimol/L: 12.4105 
 
 Surface and Volume Properties
  Accessible surface: 440.788  Positive charged surface: 303.674  Negative charged surface: 137.114  Volume: 242.375
  Hydrophobic surface: 405.892  Hydrophilic surface: 34.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.