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NCID-ZINC01606262

 MMsINC code: MMs02258272
Type: Neutral
Formula: C9H21NO4
SMILES:   O(C(OC)CN(CC(OC)OC)C)C
InChI:   InChI=1/C9H21NO4/c1-10(6-8(11-2)12-3)7-9(13-4)14-5/h8-9H,6-7H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.27 g/mol  logS: 0.17955  SlogP: 0.156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144413  Sterimol/B1: 2.48771  Sterimol/B2: 2.75826  Sterimol/B3: 4.37413
  Sterimol/B4: 6.28406  Sterimol/L: 12.4149 
 
 Surface and Volume Properties
  Accessible surface: 446.898  Positive charged surface: 437.88  Negative charged surface: 9.01758  Volume: 215.25
  Hydrophobic surface: 435.378  Hydrophilic surface: 11.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02258273
NCID-ZINC01606262