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CHEMSTAR-ZINC04509016

 MMsINC code: MMs01113703
Type: Ionized
Formula: C21H17N2O4-
SMILES:   O(C(C(=O)[O-])C)c1ccc(cc1)\C=N\NC(=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C21H18N2O4/c1-14(21(25)26)27-19-10-6-15(7-11-19)13-22-23-20(24)18-9-8-16-4-2-3-5-17(16)12-18/h2-14H,1H3,(H,23,24)(H,25,26)/p-1/b22-13+/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=112.474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.377 g/mol  logS: -6.04991  SlogP: 2.1209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0133293  Sterimol/B1: 2.45701  Sterimol/B2: 3.15471  Sterimol/B3: 4.40226
  Sterimol/B4: 5.03198  Sterimol/L: 22.3091 
 
 Surface and Volume Properties
  Accessible surface: 655.27  Positive charged surface: 340.204  Negative charged surface: 303.774  Volume: 344.375
  Hydrophobic surface: 465.641  Hydrophilic surface: 189.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs01113702
CHEMSTAR-ZINC04509016