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CHEMDIV-ZINC01889558

 MMsINC code: MMs00869114
Type: Neutral
Formula: C28H29ClN2O4
SMILES:   Clc1ccc(NCC(O)COc2cc3c(n(c(C)c3C(OCC)=O)-c3ccc(cc3)C)cc2)cc1
InChI:   InChI=1/C28H29ClN2O4/c1-4-34-28(33)27-19(3)31(22-11-5-18(2)6-12-22)26-14-13-24(15-25(26)27)35-17-23(32)16-30-21-9-7-20(29)8-10-21/h5-15,23,30,32H,4,16-17H2,1-3H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.003 g/mol  logS: -7.06183  SlogP: 5.92924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245577  Sterimol/B1: 2.37412  Sterimol/B2: 2.52295  Sterimol/B3: 4.89
  Sterimol/B4: 13.8009  Sterimol/L: 22.0474 
 
 Surface and Volume Properties
  Accessible surface: 858.278  Positive charged surface: 490.543  Negative charged surface: 362.035  Volume: 473.375
  Hydrophobic surface: 733.317  Hydrophilic surface: 124.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.