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ACROSORGANICS-ZINC02387090

MMsINC code: MMs00013550

Type: Ionized
Formula: C13H16NO4-
SMILES:   OCC(NC(=O)c1ccccc1)(C(C)C)C(=O)[O-]
InChI:   InChI=1/C13H17NO4/c1-9(2)13(8-15,12(17)18)14-11(16)10-6-4-3-5-7-10/h3-7,9,15H,8H2,1-2H3,(H,14,16)(H,17,18)/p-1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=53.3596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.274 g/mol  logS: -2.31551  SlogP: -0.4466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181441  Sterimol/B1: 2.23434  Sterimol/B2: 3.6541  Sterimol/B3: 4.19698
  Sterimol/B4: 6.26053  Sterimol/L: 12.7092 
 
 Surface and Volume Properties
  Accessible surface: 450.514  Positive charged surface: 245.852  Negative charged surface: 204.662  Volume: 239.5
  Hydrophobic surface: 303.269  Hydrophilic surface: 147.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs00013549
ACROSORGANICS-ZINC02387090