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OTAVA-ZINC01771673

 MMsINC code: MMs02561631
Type: Neutral
Formula: C28H25ClO4
SMILES:   Clc1ccc(cc1)C1=COc2c(cc(CCCCCC)c(OC(=O)c3ccccc3)c2)C1=O
InChI:   InChI=1/C28H25ClO4/c1-2-3-4-6-11-21-16-23-26(17-25(21)33-28(31)20-9-7-5-8-10-20)32-18-24(27(23)30)19-12-14-22(29)15-13-19/h5,7-10,12-18H,2-4,6,11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.957 g/mol  logS: -9.8442  SlogP: 7.29817  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0542651  Sterimol/B1: 2.24873  Sterimol/B2: 3.00376  Sterimol/B3: 4.5159
  Sterimol/B4: 11.3243  Sterimol/L: 20.9692 
 
 Surface and Volume Properties
  Accessible surface: 775.234  Positive charged surface: 418.757  Negative charged surface: 356.478  Volume: 441.75
  Hydrophobic surface: 695.07  Hydrophilic surface: 80.164
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.