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ACROSORGANICS-ZINC00135711

 MMsINC code: MMs00004455
Type: Neutral
Formula: C13H17NO4
SMILES:   O(Cc1ccccc1)C(=O)NC(C(C)C)C(O)=O
InChI:   InChI=1/C13H17NO4/c1-9(2)11(12(15)16)14-13(17)18-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,14,17)(H,15,16)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.4285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.282 g/mol  logS: -2.33442  SlogP: 2.2884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0764013  Sterimol/B1: 1.969  Sterimol/B2: 2.82253  Sterimol/B3: 4.96376
  Sterimol/B4: 5.15148  Sterimol/L: 15.4144 
 
 Surface and Volume Properties
  Accessible surface: 499.352  Positive charged surface: 305.809  Negative charged surface: 193.543  Volume: 241.375
  Hydrophobic surface: 331.451  Hydrophilic surface: 167.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00004456
ACROSORGANICS-ZINC00135711