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NIH-ZINC03794711

 MMsINC code: MMs02525952
Type: Ionized
Formula: C10H22NO4+
SMILES:   OC1C(O)C(O)C[NH+](CCCC)C1CO
InChI:   InChI=1/C10H21NO4/c1-2-3-4-11-5-8(13)10(15)9(14)7(11)6-12/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)=58.0139 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: 0.096327  Sterimol/B1: 2.84062  Sterimol/B2: 3.57818  Sterimol/B3: 4.10831
  Sterimol/B4: 5.28338  Sterimol/L: 13.353 
 
 Surface and Volume Properties
  Accessible surface: 442.524  Positive charged surface: 354.056  Negative charged surface: 88.4678  Volume: 219.625
  Hydrophobic surface: 253.733  Hydrophilic surface: 188.791
 
 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:


MMs02525951
NIH-ZINC03794711