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IBS-ZINC06624062

 MMsINC code: MMs01958012
Type: Neutral
Formula: C23H22N2O5
SMILES:   O1c2c(ccc(OCC(=O)NCCc3c4cc(OC)ccc4[nH]c3)c2)C(=CC1=O)C
InChI:   InChI=1/C23H22N2O5/c1-14-9-23(27)30-21-11-17(3-5-18(14)21)29-13-22(26)24-8-7-15-12-25-20-6-4-16(28-2)10-19(15)20/h3-6,9-12,25H,7-8,13H2,1-2H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.438 g/mol  logS: -5.494  SlogP: 3.23647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378493  Sterimol/B1: 2.23065  Sterimol/B2: 5.31541  Sterimol/B3: 6.01517
  Sterimol/B4: 6.18358  Sterimol/L: 21.403 
 
 Surface and Volume Properties
  Accessible surface: 717.199  Positive charged surface: 450.716  Negative charged surface: 261.081  Volume: 382
  Hydrophobic surface: 530.261  Hydrophilic surface: 186.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.