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ASINEX-ZINC04855129

 MMsINC code: MMs00383907
Type: Neutral
Formula: C15H25NO7
SMILES:   O1C2C(OC1(C)C)C1OC(OC1OC2C(=O)NCCCO)(C)C
InChI:   InChI=1/C15H25NO7/c1-14(2)20-8-9(21-14)11-13(23-15(3,4)22-11)19-10(8)12(18)16-6-5-7-17/h8-11,13,17H,5-7H2,1-4H3,(H,16,18)/t8-,9+,10+,11+,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.365 g/mol  logS: -2.22355  SlogP: -0.1185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124214  Sterimol/B1: 2.88496  Sterimol/B2: 4.36112  Sterimol/B3: 5.08465
  Sterimol/B4: 5.29346  Sterimol/L: 16.3237 
 
 Surface and Volume Properties
  Accessible surface: 538.285  Positive charged surface: 390.53  Negative charged surface: 147.755  Volume: 296.625
  Hydrophobic surface: 329.272  Hydrophilic surface: 209.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.