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PUBCHEM-ZINC06196411

 MMsINC code: MMs03601209
Type: Tautomer
Formula: C27H32N2O6
SMILES:   O1CCN(CC1)CCN1C(C(C(=O)c2cc(C)c(OC)cc2)=C(O)C1=O)c1ccc(OCC)c
c1
InChI:   InChI=1/C27H32N2O6/c1-4-35-21-8-5-19(6-9-21)24-23(25(30)20-7-10-22(33-3)18(2)17-20)26(31)27(32)29(24)12-11-28-13-15-34-16-14-28/h5-10,17,24,31H,4,11-16H2,1-3H3/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.34 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.561 g/mol  logS: -4.64041  SlogP: 3.40832  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.179121  Sterimol/B1: 2.21082  Sterimol/B2: 2.72896  Sterimol/B3: 7.69807
  Sterimol/B4: 13.5964  Sterimol/L: 17.7184 
 
 Surface and Volume Properties
  Accessible surface: 807.81  Positive charged surface: 586.572  Negative charged surface: 221.239  Volume: 463.25
  Hydrophobic surface: 654.282  Hydrophilic surface: 153.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs03601208
PUBCHEM-ZINC06196411