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CHEMDIV-ZINC06751644

 MMsINC code: MMs01014694
Type: Neutral
Formula: C15H14N2O3
SMILES:   O=C1N(c2c(-n3c1ccc3)cccc2)CCCC(O)=O
InChI:   InChI=1/C15H14N2O3/c18-14(19)8-4-10-17-12-6-2-1-5-11(12)16-9-3-7-13(16)15(17)20/h1-3,5-7,9H,4,8,10H2,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.8409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.288 g/mol  logS: -1.99692  SlogP: 2.3023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0682335  Sterimol/B1: 2.47818  Sterimol/B2: 3.47838  Sterimol/B3: 3.52498
  Sterimol/B4: 8.36304  Sterimol/L: 14.3322 
 
 Surface and Volume Properties
  Accessible surface: 485.554  Positive charged surface: 260.347  Negative charged surface: 225.207  Volume: 251.25
  Hydrophobic surface: 327.103  Hydrophilic surface: 158.451
 
 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


MMs01014695
CHEMDIV-ZINC06751644