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PUBCHEM-ZINC01855847

 MMsINC code: MMs02828186
Type: Ionized
Formula: C16H27N2O3+
SMILES:   O(CC(O)C[NH+](CCC)CCC)C(=O)Nc1ccccc1
InChI:   InChI=1/C16H26N2O3/c1-3-10-18(11-4-2)12-15(19)13-21-16(20)17-14-8-6-5-7-9-14/h5-9,15,19H,3-4,10-13H2,1-2H3,(H,17,20)/p+1/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.2514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.403 g/mol  logS: -2.39271  SlogP: 1.3009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510433  Sterimol/B1: 2.16067  Sterimol/B2: 3.22871  Sterimol/B3: 3.85596
  Sterimol/B4: 8.27958  Sterimol/L: 18.833 
 
 Surface and Volume Properties
  Accessible surface: 613.549  Positive charged surface: 436.592  Negative charged surface: 176.957  Volume: 314
  Hydrophobic surface: 468.932  Hydrophilic surface: 144.617
 
 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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MMs02828185
PUBCHEM-ZINC01855847