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PUBCHEM-ZINC02981154

 MMsINC code: MMs02973382
Type: Ionized
Formula: C14H24NO3+
SMILES:   O(CCOCC[NH2+]CCO)c1cccc(C)c1C
InChI:   InChI=1/C14H23NO3/c1-12-4-3-5-14(13(12)2)18-11-10-17-9-7-15-6-8-16/h3-5,15-16H,6-11H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.6012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.35 g/mol  logS: -1.7523  SlogP: 0.25454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169921  Sterimol/B1: 3.07084  Sterimol/B2: 3.15943  Sterimol/B3: 5.58252
  Sterimol/B4: 6.55553  Sterimol/L: 13.8564 
 
 Surface and Volume Properties
  Accessible surface: 553.668  Positive charged surface: 444.359  Negative charged surface: 109.309  Volume: 272.5
  Hydrophobic surface: 481.917  Hydrophilic surface: 71.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02973381
PUBCHEM-ZINC02981154