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NCID-ZINC01588747

 MMsINC code: MMs02244197
Type: Neutral
Formula: C25H29NO7
SMILES:   O1c2c(cc3OCOc3c2)C(C(C(OCC)=O)C1(N1CCCC1)C)c1cc(O)c(OC)cc1
InChI:   InChI=1/C25H29NO7/c1-4-30-24(28)23-22(15-7-8-18(29-3)17(27)11-15)16-12-20-21(32-14-31-20)13-19(16)33-25(23,2)26-9-5-6-10-26/h7-8,11-13,22-23,27H,4-6,9-10,14H2,1-3H3/t22-,23-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.507 g/mol  logS: -4.23042  SlogP: 3.6451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207531  Sterimol/B1: 2.50896  Sterimol/B2: 3.20459  Sterimol/B3: 5.2606
  Sterimol/B4: 13.1877  Sterimol/L: 15.9007 
 
 Surface and Volume Properties
  Accessible surface: 694.349  Positive charged surface: 527.494  Negative charged surface: 166.855  Volume: 424.875
  Hydrophobic surface: 537.401  Hydrophilic surface: 156.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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Ions/Tautomers related molecules: no related molecules available.