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PUBCHEM-ZINC03920543

 MMsINC code: MMs03084606
Type: Neutral
Formula: C26H26ClN3O7
SMILES:   ClCC1c2c3c([nH]c(C)c3C(OC)=O)c(O)cc2N(C1)C(=O)c1[nH]c2c(cc(O
C)c(OC)c2OC)c1
InChI:   InChI=1/C26H26ClN3O7/c1-11-18(26(33)37-5)20-19-13(9-27)10-30(15(19)8-16(31)22(20)28-11)25(32)14-6-12-7-17(34-2)23(35-3)24(36-4)21(12)29-14/h6-8,13,28-29,31H,9-10H2,1-5H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 527.961 g/mol  logS: -5.28962  SlogP: 4.45842  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0287174  Sterimol/B1: 3.66916  Sterimol/B2: 3.82117  Sterimol/B3: 5.90407
  Sterimol/B4: 6.03015  Sterimol/L: 20.6509 
 
 Surface and Volume Properties
  Accessible surface: 780.66  Positive charged surface: 535.413  Negative charged surface: 234.959  Volume: 463.125
  Hydrophobic surface: 572.556  Hydrophilic surface: 208.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.