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ENAMINE-ZINC05716162

MMsINC code: MMs01637044

Type: Neutral
Formula: C21H19NO5
SMILES:   O1c2c(ccc(C)c2C)C(=CC1=O)COC(=O)CNC(=O)c1ccccc1
InChI:   InChI=1/C21H19NO5/c1-13-8-9-17-16(10-18(23)27-20(17)14(13)2)12-26-19(24)11-22-21(25)15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3,(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=99.0105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.385 g/mol  logS: -5.76362  SlogP: 2.57904  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00438488  Sterimol/B1: 2.37639  Sterimol/B2: 2.51199  Sterimol/B3: 2.60862
  Sterimol/B4: 7.68589  Sterimol/L: 20.6612 
 
 Surface and Volume Properties
  Accessible surface: 647.576  Positive charged surface: 363.384  Negative charged surface: 284.192  Volume: 343.25
  Hydrophobic surface: 502.087  Hydrophilic surface: 145.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.