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ENAMINE-ZINC04588939

MMsINC code: MMs01549915

Type: Neutral
Formula: C21H19NO5
SMILES:   O(C(=O)c1ccc(cc1)C(OC)=O)C(C(=O)c1c2c([nH]c1C)cccc2)C
InChI:   InChI=1/C21H19NO5/c1-12-18(16-6-4-5-7-17(16)22-12)19(23)13(2)27-21(25)15-10-8-14(9-11-15)20(24)26-3/h4-11,13,22H,1-3H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=96.4046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.385 g/mol  logS: -5.17809  SlogP: 3.69112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525833  Sterimol/B1: 2.32295  Sterimol/B2: 3.1218  Sterimol/B3: 4.82787
  Sterimol/B4: 7.67495  Sterimol/L: 20.2344 
 
 Surface and Volume Properties
  Accessible surface: 640.753  Positive charged surface: 377.413  Negative charged surface: 260.509  Volume: 346.875
  Hydrophobic surface: 497.495  Hydrophilic surface: 143.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.