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NCID-ZINC01683862

 MMsINC code: MMs02317421
Type: Neutral
Formula: C13H20O
SMILES:   Oc1c(cc(cc1C)C)C(CC)(C)C
InChI:   InChI=1/C13H20O/c1-6-13(4,5)11-8-9(2)7-10(3)12(11)14/h7-8,14H,6H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.302 g/mol  logS: -3.87867  SlogP: 3.69664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11811  Sterimol/B1: 3.58363  Sterimol/B2: 3.66302  Sterimol/B3: 4.18722
  Sterimol/B4: 5.21764  Sterimol/L: 11.3441 
 
 Surface and Volume Properties
  Accessible surface: 425.398  Positive charged surface: 277.13  Negative charged surface: 148.269  Volume: 218.375
  Hydrophobic surface: 346.939  Hydrophilic surface: 78.459
 
 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.