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ENAMINE-ZINC02640591

 MMsINC code: MMs01268808
Type: Ionized
Formula: C19H24NO5+
SMILES:   O1c2c(ccc(OC)c2)C(=CC1=O)C[NH+]1CC(CCC1)C(OCC)=O
InChI:   InChI=1/C19H23NO5/c1-3-24-19(22)13-5-4-8-20(11-13)12-14-9-18(21)25-17-10-15(23-2)6-7-16(14)17/h6-7,9-10,13H,3-5,8,11-12H2,1-2H3/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.6827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.403 g/mol  logS: -3.74871  SlogP: 0.8556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748261  Sterimol/B1: 3.31519  Sterimol/B2: 4.06515  Sterimol/B3: 4.23938
  Sterimol/B4: 8.09691  Sterimol/L: 16.3965 
 
 Surface and Volume Properties
  Accessible surface: 620.397  Positive charged surface: 449.514  Negative charged surface: 170.883  Volume: 334.5
  Hydrophobic surface: 475.004  Hydrophilic surface: 145.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01268807
ENAMINE-ZINC02640591