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PUBCHEM-ZINC03606216

 MMsINC code: MMs03020305
Type: Neutral
Formula: C19H19NO3
SMILES:   OC(=O)CCCC(=O)Nc1ccc(cc1)\C=C\c1ccccc1
InChI:   InChI=1/C19H19NO3/c21-18(7-4-8-19(22)23)20-17-13-11-16(12-14-17)10-9-15-5-2-1-3-6-15/h1-3,5-6,9-14H,4,7-8H2,(H,20,21)(H,22,23)/b10-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.365 g/mol  logS: -4.4226  SlogP: 4.0504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0105493  Sterimol/B1: 2.3619  Sterimol/B2: 3.04594  Sterimol/B3: 3.51178
  Sterimol/B4: 5.82295  Sterimol/L: 21.2645 
 
 Surface and Volume Properties
  Accessible surface: 612.853  Positive charged surface: 350.159  Negative charged surface: 262.694  Volume: 307.25
  Hydrophobic surface: 469.71  Hydrophilic surface: 143.143
 
 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


MMs03020306
PUBCHEM-ZINC03606216