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NCID-ZINC05203008

 MMsINC code: MMs02448575
Type: Neutral
Formula: C9H17NO5
SMILES:   O1C(C(O)C(O)C1N)C1OC(OC1)(C)C
InChI:   InChI=1/C9H17NO5/c1-9(2)13-3-4(15-9)7-5(11)6(12)8(10)14-7/h4-8,11-12H,3,10H2,1-2H3/t4-,5+,6-,7-,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.1931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.237 g/mol  logS: -0.19353  SlogP: -1.4567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144985  Sterimol/B1: 2.38142  Sterimol/B2: 2.55169  Sterimol/B3: 4.45943
  Sterimol/B4: 4.70836  Sterimol/L: 12.1786 
 
 Surface and Volume Properties
  Accessible surface: 420.037  Positive charged surface: 318.722  Negative charged surface: 101.315  Volume: 200.375
  Hydrophobic surface: 216.913  Hydrophilic surface: 203.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.