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PUBCHEM-ZINC01999771

 MMsINC code: MMs02842139
Type: Ionized
Formula: C13H22NO3+
SMILES:   O(CC)c1c(OCC)cc(cc1OC)CC[NH3+]
InChI:   InChI=1/C13H21NO3/c1-4-16-12-9-10(6-7-14)8-11(15-3)13(12)17-5-2/h8-9H,4-7,14H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.6748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.323 g/mol  logS: -1.89244  SlogP: 1.27697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513244  Sterimol/B1: 2.50552  Sterimol/B2: 2.54467  Sterimol/B3: 3.14521
  Sterimol/B4: 10.3139  Sterimol/L: 13.989 
 
 Surface and Volume Properties
  Accessible surface: 530.445  Positive charged surface: 444.847  Negative charged surface: 85.5984  Volume: 253.875
  Hydrophobic surface: 389.196  Hydrophilic surface: 141.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs02842138
PUBCHEM-ZINC01999771