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PUBCHEM-ZINC06411949

 MMsINC code: MMs03715142
Type: Neutral
Formula: C10H21NO5
SMILES:   O1C(CNC(CC)CO)C(O)C(O)C1CO
InChI:   InChI=1/C10H21NO5/c1-2-6(4-12)11-3-7-9(14)10(15)8(5-13)16-7/h6-15H,2-5H2,1H3/t6-,7+,8+,9+,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.28 g/mol  logS: 0.63222  SlogP: -2.1716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0857121  Sterimol/B1: 2.56418  Sterimol/B2: 3.05399  Sterimol/B3: 3.25726
  Sterimol/B4: 7.16716  Sterimol/L: 11.7222 
 
 Surface and Volume Properties
  Accessible surface: 471.275  Positive charged surface: 372.738  Negative charged surface: 98.5376  Volume: 228.375
  Hydrophobic surface: 243.049  Hydrophilic surface: 228.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03715143
PUBCHEM-ZINC06411949