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ENAMINE-ZINC04563668

 MMsINC code: MMs01547640
Type: Neutral
Formula: C20H19NO5
SMILES:   O(CC(C)C)c1ccc(cc1)C(OCN1C(=O)c2c(cccc2)C1=O)=O
InChI:   InChI=1/C20H19NO5/c1-13(2)11-25-15-9-7-14(8-10-15)20(24)26-12-21-18(22)16-5-3-4-6-17(16)19(21)23/h3-10,13H,11-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.374 g/mol  logS: -4.59743  SlogP: 3.1319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771089  Sterimol/B1: 2.82453  Sterimol/B2: 4.33807  Sterimol/B3: 5.01104
  Sterimol/B4: 5.86924  Sterimol/L: 18.6617 
 
 Surface and Volume Properties
  Accessible surface: 628.581  Positive charged surface: 386.143  Negative charged surface: 242.438  Volume: 332.375
  Hydrophobic surface: 475.701  Hydrophilic surface: 152.88
 
 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.