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PUBCHEM-ZINC04990270

 MMsINC code: MMs03188048
Type: Neutral
Formula: C12H17NO2
SMILES:   OC1CCCN(C1)Cc1cc(O)ccc1
InChI:   InChI=1/C12H17NO2/c14-11-4-1-3-10(7-11)8-13-6-2-5-12(15)9-13/h1,3-4,7,12,14-15H,2,5-6,8-9H2/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.3063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.273 g/mol  logS: -1.24422  SlogP: 1.6153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114743  Sterimol/B1: 2.2768  Sterimol/B2: 2.71036  Sterimol/B3: 4.52384
  Sterimol/B4: 5.34412  Sterimol/L: 13.0143 
 
 Surface and Volume Properties
  Accessible surface: 431.786  Positive charged surface: 310.703  Negative charged surface: 121.083  Volume: 211.125
  Hydrophobic surface: 323.219  Hydrophilic surface: 108.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03188049
PUBCHEM-ZINC04990270