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PUBCHEM-ZINC03746414

 MMsINC code: MMs03068452
Type: Neutral
Formula: C26H27NO3
SMILES:   O(Cc1ccccc1)c1ccccc1C(N1CCCC1C(O)=O)c1ccc(cc1)C
InChI:   InChI=1/C26H27NO3/c1-19-13-15-21(16-14-19)25(27-17-7-11-23(27)26(28)29)22-10-5-6-12-24(22)30-18-20-8-3-2-4-9-20/h2-6,8-10,12-16,23,25H,7,11,17-18H2,1H3,(H,28,29)/t23-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.506 g/mol  logS: -5.86465  SlogP: 5.57432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.37171  Sterimol/B1: 2.3465  Sterimol/B2: 5.27419  Sterimol/B3: 6.24762
  Sterimol/B4: 10.8509  Sterimol/L: 13.8488 
 
 Surface and Volume Properties
  Accessible surface: 679.662  Positive charged surface: 440.942  Negative charged surface: 238.72  Volume: 404.75
  Hydrophobic surface: 613.314  Hydrophilic surface: 66.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03068453
PUBCHEM-ZINC03746414