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OTAVA-ZINC01923705

MMsINC code: MMs02567876

Type: Neutral
Formula: C25H22O3
SMILES:   O1c2c(cc(C)c(c2)C)C(=O)C(OCc2cc(ccc2)C)=C1c1ccccc1
InChI:   InChI=1/C25H22O3/c1-16-8-7-9-19(12-16)15-27-25-23(26)21-13-17(2)18(3)14-22(21)28-24(25)20-10-5-4-6-11-20/h4-14H,15H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=114.271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.448 g/mol  logS: -7.82456  SlogP: 6.03896  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0311685  Sterimol/B1: 2.06561  Sterimol/B2: 3.23324  Sterimol/B3: 3.24273
  Sterimol/B4: 10.3947  Sterimol/L: 17.2687 
 
 Surface and Volume Properties
  Accessible surface: 648.646  Positive charged surface: 384.676  Negative charged surface: 263.97  Volume: 374.25
  Hydrophobic surface: 607.758  Hydrophilic surface: 40.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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.