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IBS-ZINC06624210

 MMsINC code: MMs01958211
Type: Neutral
Formula: C24H24N2O5
SMILES:   O1c2c(ccc(O)c2)C(C)=C(CCC(=O)NCCc2c3cc(OC)ccc3[nH]c2)C1=O
InChI:   InChI=1/C24H24N2O5/c1-14-18-5-3-16(27)11-22(18)31-24(29)19(14)6-8-23(28)25-10-9-15-13-26-21-7-4-17(30-2)12-20(15)21/h3-5,7,11-13,26-27H,6,8-10H2,1-2H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.3997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.465 g/mol  logS: -4.8551  SlogP: 3.71367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200453  Sterimol/B1: 2.76418  Sterimol/B2: 3.98408  Sterimol/B3: 4.44758
  Sterimol/B4: 7.1458  Sterimol/L: 21.9525 
 
 Surface and Volume Properties
  Accessible surface: 722.459  Positive charged surface: 461.284  Negative charged surface: 256.968  Volume: 397.375
  Hydrophobic surface: 511.395  Hydrophilic surface: 211.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.