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PUBCHEM-ZINC06169609

 MMsINC code: MMs03577969
Type: Neutral
Formula: C12H15NO5
SMILES:   O(C(=O)C(O)C(O)C(=O)NCc1ccccc1)C
InChI:   InChI=1/C12H15NO5/c1-18-12(17)10(15)9(14)11(16)13-7-8-5-3-2-4-6-8/h2-6,9-10,14-15H,7H2,1H3,(H,13,16)/t9-,10+/m0/s1

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Potential Energy
Epot(MMFF94)=53.423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.254 g/mol  logS: -1.5341  SlogP: -0.536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070071  Sterimol/B1: 2.88854  Sterimol/B2: 3.39466  Sterimol/B3: 3.86124
  Sterimol/B4: 5.29375  Sterimol/L: 15.5169 
 
 Surface and Volume Properties
  Accessible surface: 486.534  Positive charged surface: 317.701  Negative charged surface: 168.834  Volume: 232.5
  Hydrophobic surface: 335.365  Hydrophilic surface: 151.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.