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SIAL-ZINC05273981

 MMsINC code: MMs03927416
Type: Neutral
Formula: C18H20N2O5
SMILES:   Oc1ccc(cc1)CC(N)C(=O)NC(Cc1ccc(O)cc1)C(O)=O
InChI:   InChI=1/C18H20N2O5/c19-15(9-11-1-5-13(21)6-2-11)17(23)20-16(18(24)25)10-12-3-7-14(22)8-4-12/h1-8,15-16,21-22H,9-10,19H2,(H,20,23)(H,24,25)/t15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.0624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.367 g/mol  logS: -2.38515  SlogP: 0.77964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107863  Sterimol/B1: 2.83237  Sterimol/B2: 4.68344  Sterimol/B3: 6.08589
  Sterimol/B4: 6.12623  Sterimol/L: 14.8977 
 
 Surface and Volume Properties
  Accessible surface: 593.075  Positive charged surface: 358.08  Negative charged surface: 234.995  Volume: 319.25
  Hydrophobic surface: 326.927  Hydrophilic surface: 266.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.