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NCID-ZINC01606262

 MMsINC code: MMs02258273
Type: Ionized
Formula: C9H22NO4+
SMILES:   O(C(OC)C[NH+](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/p+1

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Potential Energy
Epot(MMFF94)=48.8104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.278 g/mol  logS: 0.20394  SlogP: -1.2611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140406  Sterimol/B1: 2.39956  Sterimol/B2: 2.60785  Sterimol/B3: 4.18193
  Sterimol/B4: 6.59978  Sterimol/L: 12.7361 
 
 Surface and Volume Properties
  Accessible surface: 437.681  Positive charged surface: 428.556  Negative charged surface: 9.12436  Volume: 223.25
  Hydrophobic surface: 395.866  Hydrophilic surface: 41.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02258272
NCID-ZINC01606262