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PUBCHEM-ZINC03246450

 MMsINC code: MMs03009429
Type: Neutral
Formula: C28H27ClN2O4
SMILES:   Clc1cc(NC(=O)COc2cc3c(n(CCc4ccccc4)c(C)c3C(OCC)=O)cc2)ccc1
InChI:   InChI=1/C28H27ClN2O4/c1-3-34-28(33)27-19(2)31(15-14-20-8-5-4-6-9-20)25-13-12-23(17-24(25)27)35-18-26(32)30-22-11-7-10-21(29)16-22/h4-13,16-17H,3,14-15,18H2,1-2H3,(H,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.987 g/mol  logS: -7.20159  SlogP: 6.30639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300102  Sterimol/B1: 2.20377  Sterimol/B2: 2.57049  Sterimol/B3: 5.2841
  Sterimol/B4: 13.6551  Sterimol/L: 22.4217 
 
 Surface and Volume Properties
  Accessible surface: 840.934  Positive charged surface: 455.921  Negative charged surface: 379.26  Volume: 465.875
  Hydrophobic surface: 724.649  Hydrophilic surface: 116.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.