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NCID-ZINC04721761

 MMsINC code: MMs02397213
Type: Neutral
Formula: C19H26O
SMILES:   Oc1cc2CCC3C4CCC(C)C4(CCC3c2cc1)C
InChI:   InChI=1/C19H26O/c1-12-3-8-18-17-6-4-13-11-14(20)5-7-15(13)16(17)9-10-19(12,18)2/h5,7,11-12,16-18,20H,3-4,6,8-10H2,1-2H3/t12-,16-,17-,18+,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.8475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.416 g/mol  logS: -7.33207  SlogP: 4.88437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137842  Sterimol/B1: 2.54658  Sterimol/B2: 3.22432  Sterimol/B3: 5.1661
  Sterimol/B4: 5.26366  Sterimol/L: 13.9857 
 
 Surface and Volume Properties
  Accessible surface: 481.724  Positive charged surface: 338.807  Negative charged surface: 142.916  Volume: 287.125
  Hydrophobic surface: 398.029  Hydrophilic surface: 83.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.