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NCID-ZINC01576260

 MMsINC code: MMs02234840
Type: Neutral
Formula: C20H22N2O5
SMILES:   O(C(C)(C)c1ccc(cc1)-c1ccccc1)C(=O)NC(CC(=O)N)C(O)=O
InChI:   InChI=1/C20H22N2O5/c1-20(2,27-19(26)22-16(18(24)25)12-17(21)23)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-11,16H,12H2,1-2H3,(H2,21,23)(H,22,26)(H,24,25)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.8047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.405 g/mol  logS: -4.84495  SlogP: 2.955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0767985  Sterimol/B1: 2.57567  Sterimol/B2: 2.83422  Sterimol/B3: 5.84472
  Sterimol/B4: 6.82397  Sterimol/L: 18.5763 
 
 Surface and Volume Properties
  Accessible surface: 649.313  Positive charged surface: 369.681  Negative charged surface: 266.656  Volume: 348
  Hydrophobic surface: 404.201  Hydrophilic surface: 245.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02234841
NCID-ZINC01576260