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PUBCHEM-ZINC01428119

 MMsINC code: MMs02804876
Type: Neutral
Formula: C26H27NO5
SMILES:   O1C(C(O)(N(CCc2ccc(cc2)C)C1=O)c1ccc(OC)cc1)c1ccc(OC)cc1
InChI:   InChI=1/C26H27NO5/c1-18-4-6-19(7-5-18)16-17-27-25(28)32-24(20-8-12-22(30-2)13-9-20)26(27,29)21-10-14-23(31-3)15-11-21/h4-15,24,29H,16-17H2,1-3H3/t24-,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.504 g/mol  logS: -5.67605  SlogP: 5.00049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125001  Sterimol/B1: 3.00251  Sterimol/B2: 4.85782  Sterimol/B3: 6.06046
  Sterimol/B4: 10.7441  Sterimol/L: 17.4415 
 
 Surface and Volume Properties
  Accessible surface: 729.259  Positive charged surface: 475.09  Negative charged surface: 254.169  Volume: 424
  Hydrophobic surface: 641.752  Hydrophilic surface: 87.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.