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PUBCHEM-ZINC05973481

 MMsINC code: MMs03469057
Type: Ionized
Formula: C10H22NO4+
SMILES:   OC1C(O)C([NH+](CCCC)C1CO)CO
InChI:   InChI=1/C10H21NO4/c1-2-3-4-11-7(5-12)9(14)10(15)8(11)6-13/h7-10,12-15H,2-6H2,1H3/p+1/t7-,8-,9-,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.2927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.289 g/mol  logS: 0.15308  SlogP: -2.8714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148357  Sterimol/B1: 3.12806  Sterimol/B2: 3.89191  Sterimol/B3: 4.73483
  Sterimol/B4: 5.25191  Sterimol/L: 12.7072 
 
 Surface and Volume Properties
  Accessible surface: 445.296  Positive charged surface: 364.035  Negative charged surface: 81.2607  Volume: 222.75
  Hydrophobic surface: 254.957  Hydrophilic surface: 190.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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:


MMs03469056
PUBCHEM-ZINC05973481