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PUBCHEM-ZINC05019830

 MMsINC code: MMs03190054
Type: Neutral
Formula: C15H17NO7
SMILES:   O(C(C(OC(=O)C)C(O)=O)C(=O)NCc1ccccc1)C(=O)C
InChI:   InChI=1/C15H17NO7/c1-9(17)22-12(13(15(20)21)23-10(2)18)14(19)16-8-11-6-4-3-5-7-11/h3-7,12-13H,8H2,1-2H3,(H,16,19)(H,20,21)/t12-,13-/m0/s1

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Potential Energy
Epot(MMFF94)=33.9506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.301 g/mol  logS: -2.35791  SlogP: 0.5172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142664  Sterimol/B1: 2.55029  Sterimol/B2: 2.66514  Sterimol/B3: 5.69581
  Sterimol/B4: 8.96466  Sterimol/L: 14.999 
 
 Surface and Volume Properties
  Accessible surface: 574.676  Positive charged surface: 315.631  Negative charged surface: 259.045  Volume: 292.875
  Hydrophobic surface: 390.84  Hydrophilic surface: 183.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03190055
PUBCHEM-ZINC05019830