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PUBCHEM-ZINC02019410

 MMsINC code: MMs02855044
Type: Neutral
Formula: C17H21NO2
SMILES:   Oc1ccc(cc1C)C(CC(N)C)c1ccc(O)cc1
InChI:   InChI=1/C17H21NO2/c1-11-9-14(5-8-17(11)20)16(10-12(2)18)13-3-6-15(19)7-4-13/h3-9,12,16,19-20H,10,18H2,1-2H3/t12-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.36 g/mol  logS: -2.71928  SlogP: 3.27542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.277724  Sterimol/B1: 2.45044  Sterimol/B2: 2.57688  Sterimol/B3: 5.73293
  Sterimol/B4: 8.52703  Sterimol/L: 13.0927 
 
 Surface and Volume Properties
  Accessible surface: 523.629  Positive charged surface: 350.485  Negative charged surface: 173.144  Volume: 282.875
  Hydrophobic surface: 355.341  Hydrophilic surface: 168.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02855045
PUBCHEM-ZINC02019410