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PUBCHEM-ZINC02509468

 MMsINC code: MMs02890841
Type: Neutral
Formula: C11H13NO3
SMILES:   OC(=O)CNC(=O)c1cc(ccc1C)C
InChI:   InChI=1/C11H13NO3/c1-7-3-4-8(2)9(5-7)11(15)12-6-10(13)14/h3-5H,6H2,1-2H3,(H,12,15)(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.9376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.229 g/mol  logS: -2.47469  SlogP: 1.11784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0209331  Sterimol/B1: 2.02727  Sterimol/B2: 2.45237  Sterimol/B3: 2.5082
  Sterimol/B4: 7.68543  Sterimol/L: 13.0431 
 
 Surface and Volume Properties
  Accessible surface: 423.934  Positive charged surface: 259.681  Negative charged surface: 164.253  Volume: 201
  Hydrophobic surface: 287.264  Hydrophilic surface: 136.67
 
 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


MMs02890842
PUBCHEM-ZINC02509468