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ASINEX-ZINC00034445

 MMsINC code: MMs00060918
Type: Ionized
Formula: C17H20NO3+
SMILES:   O(C)c1cc2c(cc1OC)CC[NH2+]C2c1ccccc1O
InChI:   InChI=1/C17H19NO3/c1-20-15-9-11-7-8-18-17(13(11)10-16(15)21-2)12-5-3-4-6-14(12)19/h3-6,9-10,17-19H,7-8H2,1-2H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.8755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.351 g/mol  logS: -2.79157  SlogP: 1.71377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137167  Sterimol/B1: 3.86118  Sterimol/B2: 4.10082  Sterimol/B3: 5.9102
  Sterimol/B4: 5.95828  Sterimol/L: 14.5781 
 
 Surface and Volume Properties
  Accessible surface: 532.389  Positive charged surface: 418.832  Negative charged surface: 113.558  Volume: 288
  Hydrophobic surface: 448.637  Hydrophilic surface: 83.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00060917
ASINEX-ZINC00034445