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ANALYTICONDISCOVERY-ZINC08299603

 MMsINC code: MMs00040996
Type: Neutral
Formula: C21H20N2O4
SMILES:   O(C)C1CC2N(C1)C(=O)c1cc(ccc1NC2=O)\C=C\c1ccc(O)cc1
InChI:   InChI=1/C21H20N2O4/c1-27-16-11-19-20(25)22-18-9-6-14(10-17(18)21(26)23(19)12-16)3-2-13-4-7-15(24)8-5-13/h2-10,16,19,24H,11-12H2,1H3,(H,22,25)/b3-2+/t16-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.401 g/mol  logS: -4.78143  SlogP: 2.7442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178275  Sterimol/B1: 2.79991  Sterimol/B2: 2.87373  Sterimol/B3: 3.93341
  Sterimol/B4: 6.60565  Sterimol/L: 20.7188 
 
 Surface and Volume Properties
  Accessible surface: 623.915  Positive charged surface: 396.402  Negative charged surface: 227.514  Volume: 343.125
  Hydrophobic surface: 471.75  Hydrophilic surface: 152.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.