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IBS-ZINC02436244

 MMsINC code: MMs01863608
Type: Ionized
Formula: C13H22NO4+
SMILES:   O(C)c1ccc(OC)cc1C[NH2+]CCOCCO
InChI:   InChI=1/C13H21NO4/c1-16-12-3-4-13(17-2)11(9-12)10-14-5-7-18-8-6-15/h3-4,9,14-15H,5-8,10H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.5682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.322 g/mol  logS: -1.14185  SlogP: 0.0425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150014  Sterimol/B1: 2.62581  Sterimol/B2: 3.72267  Sterimol/B3: 4.22416
  Sterimol/B4: 7.49184  Sterimol/L: 14.5744 
 
 Surface and Volume Properties
  Accessible surface: 539.047  Positive charged surface: 458.17  Negative charged surface: 80.8775  Volume: 262.5
  Hydrophobic surface: 464.088  Hydrophilic surface: 74.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01863607
IBS-ZINC02436244