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ACROSORGANICS-ZINC02168695

 MMsINC code: MMs00013102
Type: Neutral
Formula: C30H20Cl2O2
SMILES:   Clc1ccccc1C(O)(C#CC#CC(O)(c1ccccc1Cl)c1ccccc1)c1ccccc1
InChI:   InChI=1/C30H20Cl2O2/c31-27-19-9-7-17-25(27)29(33,23-13-3-1-4-14-23)21-11-12-22-30(34,24-15-5-2-6-16-24)26-18-8-10-20-28(26)32/h1-10,13-20,33-34H/t29-,30+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.394 g/mol  logS: -9.58212  SlogP: 6.79522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0917372  Sterimol/B1: 2.38712  Sterimol/B2: 3.70817  Sterimol/B3: 4.79964
  Sterimol/B4: 9.49926  Sterimol/L: 16.5465 
 
 Surface and Volume Properties
  Accessible surface: 754.298  Positive charged surface: 368.95  Negative charged surface: 366.977  Volume: 454.75
  Hydrophobic surface: 679.262  Hydrophilic surface: 75.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.