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MDPI-ZINC01763231

 MMsINC code: MMs02176132
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4308 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: 0.0636185  Sterimol/B1: 2.72191  Sterimol/B2: 3.58966  Sterimol/B3: 3.6918
  Sterimol/B4: 6.06439  Sterimol/L: 13.0395 
 
 Surface and Volume Properties
  Accessible surface: 467.469  Positive charged surface: 287.084  Negative charged surface: 174.291  Volume: 244.375
  Hydrophobic surface: 330.123  Hydrophilic surface: 137.346
 
 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


MMs02176133
MDPI-ZINC01763231