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MAYBRIDGE-ZINC00159354

 MMsINC code: MMs02143775
Type: Neutral
Formula: C11H15NO4
SMILES:   o1cccc1C(=O)NC(C(CC)C)C(O)=O
InChI:   InChI=1/C11H15NO4/c1-3-7(2)9(11(14)15)12-10(13)8-5-4-6-16-8/h4-7,9H,3H2,1-2H3,(H,12,13)(H,14,15)/t7-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=38.3843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.244 g/mol  logS: -2.52439  SlogP: 1.5087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0902744  Sterimol/B1: 2.29069  Sterimol/B2: 2.7175  Sterimol/B3: 4.25131
  Sterimol/B4: 5.17653  Sterimol/L: 14.3991 
 
 Surface and Volume Properties
  Accessible surface: 443.465  Positive charged surface: 254.906  Negative charged surface: 188.559  Volume: 214.5
  Hydrophobic surface: 283.977  Hydrophilic surface: 159.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02143776
MAYBRIDGE-ZINC00159354