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FDA-ZINC00009073

 MMsINC code: MMs01725003
Type: Ionized
Formula: C17H18NO2+
SMILES:   Oc1c-2c(CC3[NH+](CCc4c3c-2ccc4)C)ccc1O
InChI:   InChI=1/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.0327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.336 g/mol  logS: -3.30216  SlogP: 1.52824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542285  Sterimol/B1: 2.11324  Sterimol/B2: 2.92227  Sterimol/B3: 3.48816
  Sterimol/B4: 8.71513  Sterimol/L: 13.106 
 
 Surface and Volume Properties
  Accessible surface: 465.978  Positive charged surface: 332.504  Negative charged surface: 125.747  Volume: 264.375
  Hydrophobic surface: 355.35  Hydrophilic surface: 110.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs01725002
FDA-ZINC00009073