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NCID-ZINC05064022

 MMsINC code: MMs02435500
Type: Neutral
Formula: C8H15NO4
SMILES:   O1C2C(OC(OC2)(C)C)C(O)C1N
InChI:   InChI=1/C8H15NO4/c1-8(2)11-3-4-6(13-8)5(10)7(9)12-4/h4-7,10H,3,9H2,1-2H3/t4-,5+,6+,7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.8657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.211 g/mol  logS: -0.39607  SlogP: -0.8176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.258079  Sterimol/B1: 2.12531  Sterimol/B2: 2.7066  Sterimol/B3: 4.0214
  Sterimol/B4: 5.54355  Sterimol/L: 10.0211 
 
 Surface and Volume Properties
  Accessible surface: 368.436  Positive charged surface: 286.465  Negative charged surface: 81.9708  Volume: 172.5
  Hydrophobic surface: 206.85  Hydrophilic surface: 161.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02435501
NCID-ZINC05064022