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PUBCHEM-ZINC05163000

 MMsINC code: MMs03218541
Type: Neutral
Formula: C9H9NO2
SMILES:   OC1C=Cc2c(ccnc2)C1O
InChI:   InChI=1/C9H9NO2/c11-8-2-1-6-5-10-4-3-7(6)9(8)12/h1-5,8-9,11-12H/t8-,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.0088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.176 g/mol  logS: -0.32344  SlogP: 0.5982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113282  Sterimol/B1: 2.56234  Sterimol/B2: 2.90434  Sterimol/B3: 3.43973
  Sterimol/B4: 5.36317  Sterimol/L: 10.5201 
 
 Surface and Volume Properties
  Accessible surface: 333.924  Positive charged surface: 241.269  Negative charged surface: 92.6549  Volume: 153.375
  Hydrophobic surface: 213.165  Hydrophilic surface: 120.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.