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IBS-ZINC02138481

 MMsINC code: MMs01794339
Type: Neutral
Formula: C8H16NO6P
SMILES:   P(O)(=O)(CC(CC(O)=O)C(O)=O)CCCN
InChI:   InChI=1/C8H16NO6P/c9-2-1-3-16(14,15)5-6(8(12)13)4-7(10)11/h6H,1-5,9H2,(H,10,11)(H,12,13)(H,14,15)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=5.86306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.191 g/mol  logS: 1.46515  SlogP: -1.2891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617286  Sterimol/B1: 3.33343  Sterimol/B2: 3.3887  Sterimol/B3: 3.64768
  Sterimol/B4: 4.0638  Sterimol/L: 15.7726 
 
 Surface and Volume Properties
  Accessible surface: 453.309  Positive charged surface: 317.542  Negative charged surface: 135.767  Volume: 213.625
  Hydrophobic surface: 173.157  Hydrophilic surface: 280.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.