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PUBCHEM-ZINC05141076

 MMsINC code: MMs03212745
Type: Neutral
Formula: C17H17NO5
SMILES:   O(C(=O)c1cc(ccc1C(OC)=O)C(O)c1cc(N)ccc1)C
InChI:   InChI=1/C17H17NO5/c1-22-16(20)13-7-6-11(9-14(13)17(21)23-2)15(19)10-4-3-5-12(18)8-10/h3-9,15,19H,18H2,1-2H3/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=99.955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.325 g/mol  logS: -3.40814  SlogP: 2.0192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103722  Sterimol/B1: 2.44734  Sterimol/B2: 2.70042  Sterimol/B3: 5.25025
  Sterimol/B4: 8.33396  Sterimol/L: 14.7093 
 
 Surface and Volume Properties
  Accessible surface: 568.882  Positive charged surface: 395.189  Negative charged surface: 173.693  Volume: 293.75
  Hydrophobic surface: 408.125  Hydrophilic surface: 160.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.