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PUBCHEM-ZINC05973481

 MMsINC code: MMs03469056
Type: Neutral
Formula: C10H21NO4
SMILES:   OC1C(O)C(N(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/t7-,8-,9-,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.7993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.281 g/mol  logS: 0.12869  SlogP: -1.4543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117062  Sterimol/B1: 3.13131  Sterimol/B2: 3.50421  Sterimol/B3: 4.64596
  Sterimol/B4: 4.87162  Sterimol/L: 12.8803 
 
 Surface and Volume Properties
  Accessible surface: 436.698  Positive charged surface: 354.071  Negative charged surface: 82.6263  Volume: 217.125
  Hydrophobic surface: 245.437  Hydrophilic surface: 191.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03469057
PUBCHEM-ZINC05973481