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CHEMBLOCK-ZINC00050911

 MMsINC code: MMs00488986
Type: Neutral
Formula: C15H15NO3
SMILES:   OC(=O)CCCC(=O)Nc1cc2c(cc1)cccc2
InChI:   InChI=1/C15H15NO3/c17-14(6-3-7-15(18)19)16-13-9-8-11-4-1-2-5-12(11)10-13/h1-2,4-5,8-10H,3,6-7H2,(H,16,17)(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.5491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.289 g/mol  logS: -3.4263  SlogP: 3.0332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196092  Sterimol/B1: 2.23951  Sterimol/B2: 3.3076  Sterimol/B3: 3.62849
  Sterimol/B4: 4.49584  Sterimol/L: 17.7564 
 
 Surface and Volume Properties
  Accessible surface: 505.42  Positive charged surface: 299.425  Negative charged surface: 194.513  Volume: 249.625
  Hydrophobic surface: 364.471  Hydrophilic surface: 140.949
 
 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


MMs00488987
CHEMBLOCK-ZINC00050911