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PUBCHEM-ZINC02387211

 MMsINC code: MMs02886649
Type: Neutral
Formula: C22H19NO3
SMILES:   OC(=O)CNC(=O)CCCc1c2c3c4c(cc2)cccc4ccc3cc1
InChI:   InChI=1/C22H19NO3/c24-19(23-13-20(25)26)6-2-3-14-7-8-17-10-9-15-4-1-5-16-11-12-18(14)22(17)21(15)16/h1,4-5,7-12H,2-3,6,13H2,(H,23,24)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.398 g/mol  logS: -7.0706  SlogP: 4.10747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458065  Sterimol/B1: 2.82234  Sterimol/B2: 3.02952  Sterimol/B3: 3.94836
  Sterimol/B4: 7.91248  Sterimol/L: 19.1962 
 
 Surface and Volume Properties
  Accessible surface: 613.302  Positive charged surface: 341.016  Negative charged surface: 239.886  Volume: 331.375
  Hydrophobic surface: 456.354  Hydrophilic surface: 156.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02886650
PUBCHEM-ZINC02387211