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NCID-ZINC05807661

 MMsINC code: MMs02497981
Type: Neutral
Formula: C23H29NO6
SMILES:   O1c2c(cc3OCOc3c2)C(C(C)C1N(CC)CC)c1cc(OC)c(O)c(OC)c1
InChI:   InChI=1/C23H29NO6/c1-6-24(7-2)23-13(3)21(14-8-19(26-4)22(25)20(9-14)27-5)15-10-17-18(29-12-28-17)11-16(15)30-23/h8-11,13,21,23,25H,6-7,12H2,1-5H3/t13-,21-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.486 g/mol  logS: -3.79208  SlogP: 3.9664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.253803  Sterimol/B1: 4.17177  Sterimol/B2: 5.58922  Sterimol/B3: 6.27026
  Sterimol/B4: 7.71943  Sterimol/L: 14.8771 
 
 Surface and Volume Properties
  Accessible surface: 664.321  Positive charged surface: 511.868  Negative charged surface: 152.453  Volume: 393.25
  Hydrophobic surface: 489.345  Hydrophilic surface: 174.976
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.