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VITASM-ZINC04827293

 MMsINC code: MMs03966819
Type: Ionized
Formula: C21H16NO3-
SMILES:   O(C)c1c2c(cccc2\C=N/c2cc(ccc2)\C=C\C(=O)[O-])ccc1
InChI:   InChI=1/C21H17NO3/c1-25-19-10-4-7-16-6-3-8-17(21(16)19)14-22-18-9-2-5-15(13-18)11-12-20(23)24/h2-14H,1H3,(H,23,24)/p-1/b12-11+,22-14-

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Potential Energy
Epot(MMFF94)=85.0696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.363 g/mol  logS: -5.97355  SlogP: 3.3621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103297  Sterimol/B1: 2.45365  Sterimol/B2: 3.76159  Sterimol/B3: 4.64074
  Sterimol/B4: 8.09168  Sterimol/L: 16.5161 
 
 Surface and Volume Properties
  Accessible surface: 580.214  Positive charged surface: 324.703  Negative charged surface: 248.019  Volume: 322.625
  Hydrophobic surface: 448.358  Hydrophilic surface: 131.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs03966818
VITASM-ZINC04827293