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PUBCHEM-ZINC02018131

 MMsINC code: MMs02853804
Type: Neutral
Formula: C13H20O
SMILES:   Oc1cccc(C)c1CCCCCC
InChI:   InChI=1/C13H20O/c1-3-4-5-6-9-12-11(2)8-7-10-13(12)14/h7-8,10,14H,3-6,9H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.2965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.302 g/mol  logS: -4.23342  SlogP: 3.82339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704469  Sterimol/B1: 2.20899  Sterimol/B2: 4.08196  Sterimol/B3: 4.29144
  Sterimol/B4: 4.4719  Sterimol/L: 14.7722 
 
 Surface and Volume Properties
  Accessible surface: 450.928  Positive charged surface: 309.618  Negative charged surface: 141.31  Volume: 221.375
  Hydrophobic surface: 388.164  Hydrophilic surface: 62.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.