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PUBCHEM-ZINC05138088

 MMsINC code: MMs03210081
Type: Neutral
Formula: C19H18N2O5
SMILES:   Oc1cc(-n2cc(c3c2cccc3)CC(NC(=O)C)C(O)=O)ccc1O
InChI:   InChI=1/C19H18N2O5/c1-11(22)20-15(19(25)26)8-12-10-21(16-5-3-2-4-14(12)16)13-6-7-17(23)18(24)9-13/h2-7,9-10,15,23-24H,8H2,1H3,(H,20,22)(H,25,26)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.2335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.362 g/mol  logS: -2.87955  SlogP: 2.17347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121726  Sterimol/B1: 2.54001  Sterimol/B2: 4.08046  Sterimol/B3: 5.46391
  Sterimol/B4: 7.34082  Sterimol/L: 15.4313 
 
 Surface and Volume Properties
  Accessible surface: 597.14  Positive charged surface: 339.941  Negative charged surface: 253.676  Volume: 323.75
  Hydrophobic surface: 365.688  Hydrophilic surface: 231.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03210082
PUBCHEM-ZINC05138088