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FDA-ZINC00003911

 MMsINC code: MMs01724966
Type: Ionized
Formula: C18H24NO3+
SMILES:   Oc1cc(ccc1O)CC[NH2+]C(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/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.2747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.394 g/mol  logS: -2.43496  SlogP: 1.93054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549891  Sterimol/B1: 1.97622  Sterimol/B2: 2.97022  Sterimol/B3: 4.62988
  Sterimol/B4: 7.19466  Sterimol/L: 19.6879 
 
 Surface and Volume Properties
  Accessible surface: 596.554  Positive charged surface: 395.256  Negative charged surface: 201.298  Volume: 313.25
  Hydrophobic surface: 425.034  Hydrophilic surface: 171.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs01724965
FDA-ZINC00003911