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OTAVA-ZINC05009318

 MMsINC code: MMs02586452
Type: Neutral
Formula: C17H13ClN2O3
SMILES:   Clc1ccc2c(ncc(C(O)=O)c2Nc2ccc(O)cc2)c1C
InChI:   InChI=1/C17H13ClN2O3/c1-9-14(18)7-6-12-15(9)19-8-13(17(22)23)16(12)20-10-2-4-11(21)5-3-10/h2-8,21H,1H3,(H,19,20)(H,22,23)

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Potential Energy
Epot(MMFF94)=94.0086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.755 g/mol  logS: -4.09595  SlogP: 4.34402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136832  Sterimol/B1: 3.26279  Sterimol/B2: 4.49758  Sterimol/B3: 4.84174
  Sterimol/B4: 6.82311  Sterimol/L: 13.9732 
 
 Surface and Volume Properties
  Accessible surface: 527.338  Positive charged surface: 300.154  Negative charged surface: 224.309  Volume: 288.25
  Hydrophobic surface: 366.64  Hydrophilic surface: 160.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02586453
OTAVA-ZINC05009318