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ACROSORGANICS-ZINC00078599

 MMsINC code: MMs00003778
Type: Neutral
Formula: C11H11NO3
SMILES:   OC(=O)/C(/NC(=O)C)=C/c1ccccc1
InChI:   InChI=1/C11H11NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-7H,1H3,(H,12,13)(H,14,15)/b10-7+

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Potential Energy
Epot(MMFF94)=63.9207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.213 g/mol  logS: -2.10558  SlogP: 1.2482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507239  Sterimol/B1: 2.64332  Sterimol/B2: 3.45918  Sterimol/B3: 3.66842
  Sterimol/B4: 4.02152  Sterimol/L: 13.4415 
 
 Surface and Volume Properties
  Accessible surface: 406.612  Positive charged surface: 230.966  Negative charged surface: 175.646  Volume: 193.25
  Hydrophobic surface: 290.164  Hydrophilic surface: 116.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00003779
ACROSORGANICS-ZINC00078599