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NCID-ZINC05823026

 MMsINC code: MMs02502878
Type: Neutral
Formula: C32H29Cl2NO4
SMILES:   Clc1ccc(Oc2ccc(cc2)C2(O)CCN(CC2C(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)
CC)cc1
InChI:   InChI=1/C32H29Cl2NO4/c1-2-35-20-19-32(37,23-5-13-27(14-6-23)39-29-17-9-25(34)10-18-29)30(21-35)31(36)22-3-11-26(12-4-22)38-28-15-7-24(33)8-16-28/h3-18,30,37H,2,19-21H2,1H3/t30-,32-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 562.493 g/mol  logS: -8.62134  SlogP: 8.3018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0996986  Sterimol/B1: 3.99594  Sterimol/B2: 4.54974  Sterimol/B3: 7.32475
  Sterimol/B4: 9.5277  Sterimol/L: 17.7993 
 
 Surface and Volume Properties
  Accessible surface: 825.284  Positive charged surface: 446.103  Negative charged surface: 379.182  Volume: 518.375
  Hydrophobic surface: 761.4  Hydrophilic surface: 63.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02502879
NCID-ZINC05823026