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NCID-ZINC01673162

 MMsINC code: MMs02309102
Type: Ionized
Formula: C17H20NO3+
SMILES:   Oc1cc(ccc1O)C(=O)C[NH2+]CCCc1ccccc1
InChI:   InChI=1/C17H19NO3/c19-15-9-8-14(11-16(15)20)17(21)12-18-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11,18-20H,4,7,10,12H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.351 g/mol  logS: -2.73958  SlogP: 1.47667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319935  Sterimol/B1: 3.13837  Sterimol/B2: 3.63119  Sterimol/B3: 3.66076
  Sterimol/B4: 4.88453  Sterimol/L: 19.5084 
 
 Surface and Volume Properties
  Accessible surface: 570.434  Positive charged surface: 366.517  Negative charged surface: 203.918  Volume: 291.75
  Hydrophobic surface: 420.493  Hydrophilic surface: 149.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02309101
NCID-ZINC01673162