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ASINEX-ZINC04855128

 MMsINC code: MMs00383906
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.4723 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: 0.0765551  Sterimol/B1: 3.12566  Sterimol/B2: 3.39202  Sterimol/B3: 3.90475
  Sterimol/B4: 8.92741  Sterimol/L: 16.004 
 
 Surface and Volume Properties
  Accessible surface: 576.754  Positive charged surface: 400.367  Negative charged surface: 176.388  Volume: 304.5
  Hydrophobic surface: 347.658  Hydrophilic surface: 229.096
 
 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.