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ENAMINE-ZINC02563867

 MMsINC code: MMs01251907
Type: Neutral
Formula: C9H9NO3
SMILES:   O1c2c(NCC1C(O)=O)cccc2
InChI:   InChI=1/C9H9NO3/c11-9(12)8-5-10-6-3-1-2-4-7(6)13-8/h1-4,8,10H,5H2,(H,11,12)/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.5303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.175 g/mol  logS: -1.3764  SlogP: 0.9441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341195  Sterimol/B1: 2.89325  Sterimol/B2: 2.93691  Sterimol/B3: 3.62466
  Sterimol/B4: 4.35385  Sterimol/L: 12.0597 
 
 Surface and Volume Properties
  Accessible surface: 362.613  Positive charged surface: 225.613  Negative charged surface: 137  Volume: 160.625
  Hydrophobic surface: 223.896  Hydrophilic surface: 138.717
 
 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


MMs01251908
ENAMINE-ZINC02563867