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ENAMINE-ZINC03511003

 MMsINC code: MMs01482860
Type: Neutral
Formula: C19H19NO4
SMILES:   Oc1cc(ccc1)C(OCC(=O)NC1CCCc2c1cccc2)=O
InChI:   InChI=1/C19H19NO4/c21-15-8-3-7-14(11-15)19(23)24-12-18(22)20-17-10-4-6-13-5-1-2-9-16(13)17/h1-3,5,7-9,11,17,21H,4,6,10,12H2,(H,20,22)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.4147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.364 g/mol  logS: -4.24599  SlogP: 2.83827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497215  Sterimol/B1: 2.47557  Sterimol/B2: 2.75741  Sterimol/B3: 4.68367
  Sterimol/B4: 7.38886  Sterimol/L: 17.8238 
 
 Surface and Volume Properties
  Accessible surface: 590.426  Positive charged surface: 363.759  Negative charged surface: 226.667  Volume: 309.625
  Hydrophobic surface: 462.349  Hydrophilic surface: 128.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.