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ENAMINE-ZINC04162581

 MMsINC code: MMs01531968
Type: Neutral
Formula: C19H20N2O7
SMILES:   o1cccc1C(=O)NC(Cc1ccccc1)C(OCC(=O)NCC(OC)=O)=O
InChI:   InChI=1/C19H20N2O7/c1-26-17(23)11-20-16(22)12-28-19(25)14(10-13-6-3-2-4-7-13)21-18(24)15-8-5-9-27-15/h2-9,14H,10-12H2,1H3,(H,20,22)(H,21,24)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.376 g/mol  logS: -4.10086  SlogP: 0.45307  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0252759  Sterimol/B1: 3.05906  Sterimol/B2: 3.5261  Sterimol/B3: 6.0392
  Sterimol/B4: 6.96446  Sterimol/L: 19.7172 
 
 Surface and Volume Properties
  Accessible surface: 690.367  Positive charged surface: 428.513  Negative charged surface: 261.854  Volume: 354
  Hydrophobic surface: 522.513  Hydrophilic surface: 167.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.