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ASINEX-ZINC00044853

 MMsINC code: MMs00063762
Type: Neutral
Formula: C19H23NO3
SMILES:   O(C)c1cc2c(cc1OC)CCN(C)C2Cc1ccc(O)cc1
InChI:   InChI=1/C19H23NO3/c1-20-9-8-14-11-18(22-2)19(23-3)12-16(14)17(20)10-13-4-6-15(21)7-5-13/h4-7,11-12,17,21H,8-10H2,1-3H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.397 g/mol  logS: -3.00838  SlogP: 3.27654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.420831  Sterimol/B1: 2.99202  Sterimol/B2: 3.99791  Sterimol/B3: 5.70445
  Sterimol/B4: 7.61562  Sterimol/L: 12.3987 
 
 Surface and Volume Properties
  Accessible surface: 540.788  Positive charged surface: 421.769  Negative charged surface: 119.02  Volume: 314.5
  Hydrophobic surface: 471.145  Hydrophilic surface: 69.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00063763
ASINEX-ZINC00044853