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PUBCHEM-ZINC03677776

 MMsINC code: MMs03039640
Type: Neutral
Formula: C19H23NO4
SMILES:   O(CCc1ccccc1)c1ccc(cc1OC)C(N)C(OCC)=O
InChI:   InChI=1/C19H23NO4/c1-3-23-19(21)18(20)15-9-10-16(17(13-15)22-2)24-12-11-14-7-5-4-6-8-14/h4-10,13,18H,3,11-12,20H2,1-2H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.396 g/mol  logS: -3.71531  SlogP: 2.97507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11703  Sterimol/B1: 2.22445  Sterimol/B2: 3.47187  Sterimol/B3: 7.10774
  Sterimol/B4: 7.40586  Sterimol/L: 17.7621 
 
 Surface and Volume Properties
  Accessible surface: 636.914  Positive charged surface: 438.791  Negative charged surface: 198.123  Volume: 329.25
  Hydrophobic surface: 517.849  Hydrophilic surface: 119.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.