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OTAVA-ZINC05410999

MMsINC code: MMs02596476

Type: Neutral
Formula: C23H22O3
SMILES:   O(C(C(OCc1ccccc1)=O)C)c1ccc(cc1)-c1ccc(cc1)C
InChI:   InChI=1/C23H22O3/c1-17-8-10-20(11-9-17)21-12-14-22(15-13-21)26-18(2)23(24)25-16-19-6-4-3-5-7-19/h3-15,18H,16H2,1-2H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=105.477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.426 g/mol  logS: -6.83884  SlogP: 5.43912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329455  Sterimol/B1: 2.85568  Sterimol/B2: 3.64524  Sterimol/B3: 4.05336
  Sterimol/B4: 6.12217  Sterimol/L: 21.4963 
 
 Surface and Volume Properties
  Accessible surface: 671.664  Positive charged surface: 364.775  Negative charged surface: 296.914  Volume: 353.25
  Hydrophobic surface: 604.997  Hydrophilic surface: 66.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.