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OTAVA-ZINC01992097

MMsINC code: MMs02578702

Type: Neutral
Formula: C23H27O2+
SMILES:   [o+]1c2c(cc(cc2C)C)c(OCC)cc1-c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C23H27O2/c1-7-24-21-14-20(17-8-10-18(11-9-17)23(4,5)6)25-22-16(3)12-15(2)13-19(21)22/h8-14H,7H2,1-6H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=114.692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.467 g/mol  logS: -8.5312  SlogP: 6.69394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281247  Sterimol/B1: 2.42148  Sterimol/B2: 3.61864  Sterimol/B3: 3.62963
  Sterimol/B4: 10.772  Sterimol/L: 16.9077 
 
 Surface and Volume Properties
  Accessible surface: 634.309  Positive charged surface: 407.88  Negative charged surface: 215.609  Volume: 362
  Hydrophobic surface: 543.545  Hydrophilic surface: 90.764
 
 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.