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PUBCHEM-ZINC05141065

 MMsINC code: MMs03212732
Type: Neutral
Formula: C16H15NO5
SMILES:   O(C(=O)c1cc(ccc1C(O)=O)C(O)c1cc(N)ccc1)C
InChI:   InChI=1/C16H15NO5/c1-22-16(21)13-8-10(5-6-12(13)15(19)20)14(18)9-3-2-4-11(17)7-9/h2-8,14,18H,17H2,1H3,(H,19,20)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=89.2129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.298 g/mol  logS: -2.99581  SlogP: 1.9308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120329  Sterimol/B1: 2.43906  Sterimol/B2: 3.36636  Sterimol/B3: 4.19515
  Sterimol/B4: 7.89414  Sterimol/L: 12.8384 
 
 Surface and Volume Properties
  Accessible surface: 527.051  Positive charged surface: 336.713  Negative charged surface: 190.338  Volume: 274.75
  Hydrophobic surface: 313.077  Hydrophilic surface: 213.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03212733
PUBCHEM-ZINC05141065