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OTAVA-ZINC01992078

 MMsINC code: MMs02578685
Type: Neutral
Formula: C23H27O2+
SMILES:   [o+]1c2c(cc(cc2)CC)c(OCC)cc1-c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C23H27O2/c1-6-16-8-13-20-19(14-16)22(24-7-2)15-21(25-20)17-9-11-18(12-10-17)23(3,4)5/h8-15H,6-7H2,1-5H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.467 g/mol  logS: -8.88595  SlogP: 6.63947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304016  Sterimol/B1: 2.69973  Sterimol/B2: 3.35247  Sterimol/B3: 4.54129
  Sterimol/B4: 8.84988  Sterimol/L: 18.1191 
 
 Surface and Volume Properties
  Accessible surface: 643.681  Positive charged surface: 419.066  Negative charged surface: 214.257  Volume: 356.375
  Hydrophobic surface: 527.008  Hydrophilic surface: 116.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.