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PUBCHEM-ZINC04990270

MMsINC code: MMs03188049

Type: Ionized
Formula: C12H18NO2+
SMILES:   OC1CCC[NH+](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/p+1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=33.8476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.281 g/mol  logS: -1.21983  SlogP: 0.1982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120725  Sterimol/B1: 2.3509  Sterimol/B2: 2.48488  Sterimol/B3: 4.65335
  Sterimol/B4: 5.22661  Sterimol/L: 13.2653 
 
 Surface and Volume Properties
  Accessible surface: 433.496  Positive charged surface: 315.089  Negative charged surface: 118.407  Volume: 215.875
  Hydrophobic surface: 318.645  Hydrophilic surface: 114.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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MMs03188048
PUBCHEM-ZINC04990270