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PUBCHEM-ZINC02749661

 MMsINC code: MMs02916378
Type: Neutral
Formula: C19H17NO4
SMILES:   O(C)c1cc(ccc1OC)-c1nc2c(cccc2C)c(c1)C(O)=O
InChI:   InChI=1/C19H17NO4/c1-11-5-4-6-13-14(19(21)22)10-15(20-18(11)13)12-7-8-16(23-2)17(9-12)24-3/h4-10H,1-3H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.348 g/mol  logS: -4.59923  SlogP: 3.92562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00964763  Sterimol/B1: 2.36567  Sterimol/B2: 2.67582  Sterimol/B3: 2.70303
  Sterimol/B4: 9.5955  Sterimol/L: 16.3099 
 
 Surface and Volume Properties
  Accessible surface: 553.16  Positive charged surface: 364.519  Negative charged surface: 178.463  Volume: 305.75
  Hydrophobic surface: 430.524  Hydrophilic surface: 122.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs02916379
PUBCHEM-ZINC02749661