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FDA-ZINC00057278

 MMsINC code: MMs01725077
Type: Neutral
Formula: C18H23NO3
SMILES:   Oc1cc(ccc1O)CCNC(CCc1ccc(O)cc1)C
InChI:   InChI=1/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.8742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.386 g/mol  logS: -2.45935  SlogP: 2.95674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0514094  Sterimol/B1: 2.06665  Sterimol/B2: 3.47852  Sterimol/B3: 3.94605
  Sterimol/B4: 7.33706  Sterimol/L: 19.0242 
 
 Surface and Volume Properties
  Accessible surface: 599.404  Positive charged surface: 391.368  Negative charged surface: 208.036  Volume: 306
  Hydrophobic surface: 420.401  Hydrophilic surface: 179.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01725078
FDA-ZINC00057278