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NCID-ZINC04962574

 MMsINC code: MMs02419278
Type: Neutral
Formula: C24H27NO6
SMILES:   O(CC=C)C1=CC2=C(c3c(cc(OC)c(OC)c3OC)CCC2NC(=O)C)C=CC1=O
InChI:   InChI=1/C24H27NO6/c1-6-11-31-20-13-17-16(8-10-19(20)27)22-15(7-9-18(17)25-14(2)26)12-21(28-3)23(29-4)24(22)30-5/h6,8,10,12-13,18H,1,7,9,11H2,2-5H3,(H,25,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.481 g/mol  logS: -4.67462  SlogP: 3.14227  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.187266  Sterimol/B1: 2.22059  Sterimol/B2: 2.57712  Sterimol/B3: 7.0251
  Sterimol/B4: 7.45303  Sterimol/L: 17.7514 
 
 Surface and Volume Properties
  Accessible surface: 666.204  Positive charged surface: 470.239  Negative charged surface: 195.965  Volume: 406.75
  Hydrophobic surface: 503.065  Hydrophilic surface: 163.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.