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PUBCHEM-ZINC03604591

 MMsINC code: MMs03020038
Type: Neutral
Formula: C10H13NO2
SMILES:   Oc1c2CC(NC)Cc2ccc1O
InChI:   InChI=1/C10H13NO2/c1-11-7-4-6-2-3-9(12)10(13)8(6)5-7/h2-3,7,11-13H,4-5H2,1H3/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.2436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.219 g/mol  logS: -0.64682  SlogP: 0.78434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460033  Sterimol/B1: 2.53943  Sterimol/B2: 2.99657  Sterimol/B3: 4.15194
  Sterimol/B4: 4.22111  Sterimol/L: 12.6106 
 
 Surface and Volume Properties
  Accessible surface: 383.209  Positive charged surface: 287.991  Negative charged surface: 95.2182  Volume: 177.375
  Hydrophobic surface: 268.285  Hydrophilic surface: 114.924
 
 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


MMs03020039
PUBCHEM-ZINC03604591