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IBS-ZINC02138974

 MMsINC code: MMs01794481
Type: Neutral
Formula: C22H18N2O6
SMILES:   O1c2cc(OCC(=O)NC(Cc3c4c([nH]c3)cccc4)C(O)=O)ccc2C=CC1=O
InChI:   InChI=1/C22H18N2O6/c25-20(12-29-15-7-5-13-6-8-21(26)30-19(13)10-15)24-18(22(27)28)9-14-11-23-17-4-2-1-3-16(14)17/h1-8,10-11,18,23H,9,12H2,(H,24,25)(H,27,28)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.394 g/mol  logS: -5.10906  SlogP: 2.29097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835689  Sterimol/B1: 2.48144  Sterimol/B2: 3.9256  Sterimol/B3: 5.91351
  Sterimol/B4: 8.08662  Sterimol/L: 18.4838 
 
 Surface and Volume Properties
  Accessible surface: 677.937  Positive charged surface: 370.39  Negative charged surface: 303.654  Volume: 364.625
  Hydrophobic surface: 443.737  Hydrophilic surface: 234.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs01794482
IBS-ZINC02138974