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PUBCHEM-ZINC00577235

 MMsINC code: MMs02708629
Type: Neutral
Formula: C18H19NO3
SMILES:   OC(=O)CCC(=O)N(Cc1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C18H19NO3/c1-14-7-9-16(10-8-14)19(17(20)11-12-18(21)22)13-15-5-3-2-4-6-15/h2-10H,11-13H2,1H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.354 g/mol  logS: -3.48248  SlogP: 3.65942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0891286  Sterimol/B1: 2.74384  Sterimol/B2: 3.17219  Sterimol/B3: 4.09066
  Sterimol/B4: 7.94613  Sterimol/L: 15.3986 
 
 Surface and Volume Properties
  Accessible surface: 542.662  Positive charged surface: 316.179  Negative charged surface: 226.484  Volume: 294.125
  Hydrophobic surface: 416.356  Hydrophilic surface: 126.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02708630
PUBCHEM-ZINC00577235