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CHEMDIV-ZINC00205049

 MMsINC code: MMs00839348
Type: Neutral
Formula: C19H17NO3
SMILES:   O(CC)c1ccc(cc1)-c1nc2c(cccc2)c(C(O)=O)c1C
InChI:   InChI=1/C19H17NO3/c1-3-23-14-10-8-13(9-11-14)18-12(2)17(19(21)22)15-6-4-5-7-16(15)20-18/h4-11H,3H2,1-2H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.349 g/mol  logS: -4.87606  SlogP: 4.30712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251002  Sterimol/B1: 2.73289  Sterimol/B2: 3.11544  Sterimol/B3: 4.81536
  Sterimol/B4: 5.33969  Sterimol/L: 17.3339 
 
 Surface and Volume Properties
  Accessible surface: 556.816  Positive charged surface: 318.474  Negative charged surface: 229.645  Volume: 298
  Hydrophobic surface: 427.008  Hydrophilic surface: 129.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00839349
CHEMDIV-ZINC00205049