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ENAMINE-ZINC03270586

 MMsINC code: MMs01342304
Type: Neutral
Formula: C20H19NO4
SMILES:   O(CC)c1ccc(N2C(=O)/C(/c3c(cccc3)C2=O)=C/OCC)cc1
InChI:   InChI=1/C20H19NO4/c1-3-24-13-18-16-7-5-6-8-17(16)19(22)21(20(18)23)14-9-11-15(12-10-14)25-4-2/h5-13H,3-4H2,1-2H3/b18-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.75 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.375 g/mol  logS: -4.76641  SlogP: 3.6497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377598  Sterimol/B1: 2.57184  Sterimol/B2: 3.00207  Sterimol/B3: 4.3981
  Sterimol/B4: 8.20247  Sterimol/L: 18.4962 
 
 Surface and Volume Properties
  Accessible surface: 607.172  Positive charged surface: 377.419  Negative charged surface: 229.753  Volume: 323
  Hydrophobic surface: 495.488  Hydrophilic surface: 111.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.