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PUBCHEM-ZINC05647063

MMsINC code: MMs03333962

Type: Ionized
Formula: C20H25NO5
SMILES:   O1CC(O)C(O)C([O-])C1(O)C[NH+](Cc1ccccc1)Cc1ccccc1
InChI:   InChI=1/C20H24NO5/c22-17-13-26-20(25,19(24)18(17)23)14-21(11-15-7-3-1-4-8-15)12-16-9-5-2-6-10-16/h1-10,17-19,22-23,25H,11-14H2/q-1/p+1/t17-,18+,19+,20-/m1/s1

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Potential Energy
Epot(MMFF94)=63.4169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.422 g/mol  logS: -2.60864  SlogP: 0.0442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.280463  Sterimol/B1: 2.97647  Sterimol/B2: 3.70296  Sterimol/B3: 5.48919
  Sterimol/B4: 7.46829  Sterimol/L: 14.1309 
 
 Surface and Volume Properties
  Accessible surface: 564.631  Positive charged surface: 355.088  Negative charged surface: 209.543  Volume: 349.125
  Hydrophobic surface: 448.808  Hydrophilic surface: 115.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 1  Basic groups: 1
  Chiral centers: 4
 
 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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MMs03333961
PUBCHEM-ZINC05647063