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ASINEX-ZINC04950693

 MMsINC code: MMs00411316
Type: Ionized
Formula: C16H21N2O4+
SMILES:   OC1=C(C(=O)C)C(N(CC[NH+](C)C)C1=O)c1ccc(O)cc1
InChI:   InChI=1/C16H20N2O4/c1-10(19)13-14(11-4-6-12(20)7-5-11)18(9-8-17(2)3)16(22)15(13)21/h4-7,14,20-21H,8-9H2,1-3H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.88 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.354 g/mol  logS: -1.61361  SlogP: -0.0834  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.225707  Sterimol/B1: 1.969  Sterimol/B2: 3.72415  Sterimol/B3: 6.16121
  Sterimol/B4: 8.15712  Sterimol/L: 13.1312 
 
 Surface and Volume Properties
  Accessible surface: 545.193  Positive charged surface: 380.56  Negative charged surface: 164.633  Volume: 298.375
  Hydrophobic surface: 328.391  Hydrophilic surface: 216.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:


MMs00411312
ASINEX-ZINC04950693