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PUBCHEM-ZINC03677764

 MMsINC code: MMs03039626
Type: Ionized
Formula: C16H27N2O3+
SMILES:   O(CC[NH+](CC)CC)c1ccc(cc1)C(N)C(OCC)=O
InChI:   InChI=1/C16H26N2O3/c1-4-18(5-2)11-12-21-14-9-7-13(8-10-14)15(17)16(19)20-6-3/h7-10,15H,4-6,11-12,17H2,1-3H3/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.4499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.403 g/mol  logS: -2.36348  SlogP: 0.6485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0901886  Sterimol/B1: 2.21062  Sterimol/B2: 4.26435  Sterimol/B3: 5.78945
  Sterimol/B4: 5.87933  Sterimol/L: 15.8749 
 
 Surface and Volume Properties
  Accessible surface: 611.057  Positive charged surface: 458.031  Negative charged surface: 153.025  Volume: 315.5
  Hydrophobic surface: 440.032  Hydrophilic surface: 171.025
 
 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:


MMs03039625
PUBCHEM-ZINC03677764