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ENAMINE-ZINC03215679

 MMsINC code: MMs01309768
Type: Neutral
Formula: C19H21NO5
SMILES:   O(c1ccc(OCC(=O)NC(C(C)C)C(O)=O)cc1)c1ccccc1
InChI:   InChI=1/C19H21NO5/c1-13(2)18(19(22)23)20-17(21)12-24-14-8-10-16(11-9-14)25-15-6-4-3-5-7-15/h3-11,13,18H,12H2,1-2H3,(H,20,21)(H,22,23)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.379 g/mol  logS: -4.11713  SlogP: 3.0831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034529  Sterimol/B1: 2.81016  Sterimol/B2: 3.65999  Sterimol/B3: 4.50071
  Sterimol/B4: 4.67193  Sterimol/L: 20.1069 
 
 Surface and Volume Properties
  Accessible surface: 625.376  Positive charged surface: 379.479  Negative charged surface: 245.897  Volume: 327.5
  Hydrophobic surface: 469.775  Hydrophilic surface: 155.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01309769
ENAMINE-ZINC03215679