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CHEMBRIDGE-ZINC01913252

 MMsINC code: MMs00699973
Type: Neutral
Formula: C28H31ClN2O4
SMILES:   Clc1cc(NC(=O)c2ccc(OCC(=O)Nc3c(cccc3C(C)C)C(C)C)cc2)ccc1OC
InChI:   InChI=1/C28H31ClN2O4/c1-17(2)22-7-6-8-23(18(3)4)27(22)31-26(32)16-35-21-12-9-19(10-13-21)28(33)30-20-11-14-25(34-5)24(29)15-20/h6-15,17-18H,16H2,1-5H3,(H,30,33)(H,31,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.019 g/mol  logS: -8.56817  SlogP: 6.8652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028731  Sterimol/B1: 2.22716  Sterimol/B2: 2.98382  Sterimol/B3: 5.94435
  Sterimol/B4: 8.81513  Sterimol/L: 24.5611 
 
 Surface and Volume Properties
  Accessible surface: 832.935  Positive charged surface: 506.987  Negative charged surface: 325.949  Volume: 479.75
  Hydrophobic surface: 687.024  Hydrophilic surface: 145.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.