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PUBCHEM-ZINC06891050

 MMsINC code: MMs03891801
Type: Ionized
Formula: C15H32NO5+
SMILES:   OC1C(O)C(O)C[NH+](CCCCCCOCCC)C1CO
InChI:   InChI=1/C15H31NO5/c1-2-8-21-9-6-4-3-5-7-16-10-13(18)15(20)14(19)12(16)11-17/h12-15,17-20H,2-11H2,1H3/p+1/t12-,13-,14+,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.99 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.423 g/mol  logS: -0.28142  SlogP: -1.6845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340138  Sterimol/B1: 3.03879  Sterimol/B2: 3.67261  Sterimol/B3: 4.327
  Sterimol/B4: 4.75633  Sterimol/L: 20.4224 
 
 Surface and Volume Properties
  Accessible surface: 610.815  Positive charged surface: 505.553  Negative charged surface: 105.262  Volume: 313.75
  Hydrophobic surface: 440.445  Hydrophilic surface: 170.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs03891800
PUBCHEM-ZINC06891050