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IBS-ZINC01618980

 MMsINC code: MMs01771566
Type: Neutral
Formula: C18H15NO3
SMILES:   OC(=O)c1ccccc1C(=O)c1c2c(n(C)c1C)cccc2
InChI:   InChI=1/C18H15NO3/c1-11-16(14-9-5-6-10-15(14)19(11)2)17(20)12-7-3-4-8-13(12)18(21)22/h3-10H,1-2H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.322 g/mol  logS: -3.92439  SlogP: 3.77512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210547  Sterimol/B1: 2.11508  Sterimol/B2: 3.81558  Sterimol/B3: 5.5738
  Sterimol/B4: 8.52236  Sterimol/L: 13.0728 
 
 Surface and Volume Properties
  Accessible surface: 503.256  Positive charged surface: 298.324  Negative charged surface: 201.612  Volume: 278.875
  Hydrophobic surface: 401.803  Hydrophilic surface: 101.453
 
 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


MMs01771567
IBS-ZINC01618980