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CHEMDIV-ZINC06751640

 MMsINC code: MMs01014689
Type: Neutral
Formula: C15H14N2O3
SMILES:   O=C1N(c2c(-n3c1ccc3)cccc2)C(CC)C(O)=O
InChI:   InChI=1/C15H14N2O3/c1-2-10(15(19)20)17-12-7-4-3-6-11(12)16-9-5-8-13(16)14(17)18/h3-10H,2H2,1H3,(H,19,20)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=64.566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.288 g/mol  logS: -2.44221  SlogP: 2.3007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214393  Sterimol/B1: 2.34858  Sterimol/B2: 5.43427  Sterimol/B3: 5.62561
  Sterimol/B4: 6.22718  Sterimol/L: 11.4713 
 
 Surface and Volume Properties
  Accessible surface: 459.876  Positive charged surface: 242.36  Negative charged surface: 217.516  Volume: 250.75
  Hydrophobic surface: 311.095  Hydrophilic surface: 148.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01014690
CHEMDIV-ZINC06751640