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IBS-ZINC04038965

 MMsINC code: MMs01876498
Type: Neutral
Formula: C20H20N2O5
SMILES:   O(c1c(n[nH]c1C)-c1ccc(O)cc1O)c1ccc(cc1)C(OCCC)=O
InChI:   InChI=1/C20H20N2O5/c1-3-10-26-20(25)13-4-7-15(8-5-13)27-19-12(2)21-22-18(19)16-9-6-14(23)11-17(16)24/h4-9,11,23-24H,3,10H2,1-2H3,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.389 g/mol  logS: -4.49901  SlogP: 4.15542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133198  Sterimol/B1: 2.80086  Sterimol/B2: 5.86377  Sterimol/B3: 6.23413
  Sterimol/B4: 7.03829  Sterimol/L: 16.4303 
 
 Surface and Volume Properties
  Accessible surface: 643.239  Positive charged surface: 420.87  Negative charged surface: 222.369  Volume: 343.375
  Hydrophobic surface: 435.286  Hydrophilic surface: 207.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.