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ENAMINE-ZINC05806452

 MMsINC code: MMs01640655
Type: Neutral
Formula: C19H23NO5
SMILES:   o1cc(c2c1cc(O)cc2)CC(OCC(=O)N1CC(CC(C1)C)C)=O
InChI:   InChI=1/C19H23NO5/c1-12-5-13(2)9-20(8-12)18(22)11-25-19(23)6-14-10-24-17-7-15(21)3-4-16(14)17/h3-4,7,10,12-13,21H,5-6,8-9,11H2,1-2H3/t12-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.3844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.395 g/mol  logS: -4.13573  SlogP: 2.72857  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0654579  Sterimol/B1: 2.99686  Sterimol/B2: 3.08451  Sterimol/B3: 5.217
  Sterimol/B4: 6.05257  Sterimol/L: 19.224 
 
 Surface and Volume Properties
  Accessible surface: 613.098  Positive charged surface: 403.036  Negative charged surface: 205.911  Volume: 329.5
  Hydrophobic surface: 445.145  Hydrophilic surface: 167.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.