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NCID-ZINC01645333

MMsINC code: MMs02286227

Type: Neutral
Formula: C22H22O
SMILES:   O=C1c2c3CCCc3ccc2CC1Cc1cc2CCCc2cc1
InChI:   InChI=1/C22H22O/c23-22-19(12-14-7-8-15-3-1-5-17(15)11-14)13-18-10-9-16-4-2-6-20(16)21(18)22/h7-11,19H,1-6,12-13H2/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=80.3223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.417 g/mol  logS: -6.18155  SlogP: 4.26152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452056  Sterimol/B1: 2.78025  Sterimol/B2: 2.86171  Sterimol/B3: 3.55971
  Sterimol/B4: 7.31418  Sterimol/L: 15.4794 
 
 Surface and Volume Properties
  Accessible surface: 559.206  Positive charged surface: 391.994  Negative charged surface: 167.211  Volume: 314.625
  Hydrophobic surface: 543.722  Hydrophilic surface: 15.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.