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ASINEX-ZINC02295361

 MMsINC code: MMs00268057
Type: Neutral
Formula: C16H21N2O4+
SMILES:   O1C(=O)C(CC1(C(=O)C[n+]1cc(ccc1)C(=O)N)C)CCC
InChI:   InChI=1/C16H20N2O4/c1-3-5-11-8-16(2,22-15(11)21)13(19)10-18-7-4-6-12(9-18)14(17)20/h4,6-7,9,11H,3,5,8,10H2,1-2H3,(H-,17,20)/p+1/t11-,16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.3236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.354 g/mol  logS: -2.77995  SlogP: 1.0304  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.050035  Sterimol/B1: 3.04685  Sterimol/B2: 3.15132  Sterimol/B3: 4.10514
  Sterimol/B4: 6.45079  Sterimol/L: 17.7701 
 
 Surface and Volume Properties
  Accessible surface: 558.803  Positive charged surface: 377.384  Negative charged surface: 181.419  Volume: 294
  Hydrophobic surface: 318.962  Hydrophilic surface: 239.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules: no related molecules available.