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PUBCHEM-ZINC06412514

 MMsINC code: MMs03715682
Type: Neutral
Formula: C10H22N2O4
SMILES:   OC1C(O)C(NC1CNC(CC)CO)CO
InChI:   InChI=1/C10H22N2O4/c1-2-6(4-13)11-3-7-9(15)10(16)8(5-14)12-7/h6-16H,2-5H2,1H3/t6-,7+,8-,9-,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.296 g/mol  logS: 1.00792  SlogP: -2.5986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10285  Sterimol/B1: 2.70674  Sterimol/B2: 2.78715  Sterimol/B3: 4.14843
  Sterimol/B4: 6.35077  Sterimol/L: 12.1071 
 
 Surface and Volume Properties
  Accessible surface: 474.437  Positive charged surface: 380.282  Negative charged surface: 94.1548  Volume: 230.75
  Hydrophobic surface: 254.623  Hydrophilic surface: 219.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03715683
PUBCHEM-ZINC06412514