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MDPI-ZINC01763228

 MMsINC code: MMs02176130
Type: Neutral
Formula: C15H14N2O3
SMILES:   O=C1N2C(CC1)c1[nH]c3c(c1CC2C(O)=O)cccc3
InChI:   InChI=1/C15H14N2O3/c18-13-6-5-11-14-9(7-12(15(19)20)17(11)13)8-3-1-2-4-10(8)16-14/h1-4,11-12,16H,5-7H2,(H,19,20)/t11-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.288 g/mol  logS: -2.28008  SlogP: 1.93617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140888  Sterimol/B1: 2.82395  Sterimol/B2: 4.48828  Sterimol/B3: 4.78166
  Sterimol/B4: 4.82392  Sterimol/L: 12.7935 
 
 Surface and Volume Properties
  Accessible surface: 462.187  Positive charged surface: 281.097  Negative charged surface: 175.526  Volume: 244.75
  Hydrophobic surface: 316.64  Hydrophilic surface: 145.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02176131
MDPI-ZINC01763228