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PUBCHEM-ZINC03759164

 MMsINC code: MMs03072832
Type: Neutral
Formula: C26H29NO4
SMILES:   O(CC)c1cc(ccc1OC)C(N1CCC(CC1)C(O)=O)c1c2c(ccc1)cccc2
InChI:   InChI=1/C26H29NO4/c1-3-31-24-17-20(11-12-23(24)30-2)25(27-15-13-19(14-16-27)26(28)29)22-10-6-8-18-7-4-5-9-21(18)22/h4-12,17,19,25H,3,13-16H2,1-2H3,(H,28,29)/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.521 g/mol  logS: -5.63478  SlogP: 5.2286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251453  Sterimol/B1: 2.35731  Sterimol/B2: 4.965  Sterimol/B3: 7.39164
  Sterimol/B4: 8.52336  Sterimol/L: 16.7439 
 
 Surface and Volume Properties
  Accessible surface: 692.142  Positive charged surface: 474.821  Negative charged surface: 208.075  Volume: 411.875
  Hydrophobic surface: 563.942  Hydrophilic surface: 128.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.