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IBS-ZINC04089923

 MMsINC code: MMs01880256
Type: Neutral
Formula: C8H18NO4P
SMILES:   P(O)(=O)(CC(CC(C)C)C(O)=O)CN
InChI:   InChI=1/C8H18NO4P/c1-6(2)3-7(8(10)11)4-14(12,13)5-9/h6-7H,3-5,9H2,1-2H3,(H,10,11)(H,12,13)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=33.2597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.209 g/mol  logS: -0.03369  SlogP: -0.1503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149139  Sterimol/B1: 2.06364  Sterimol/B2: 3.08257  Sterimol/B3: 4.75049
  Sterimol/B4: 6.11559  Sterimol/L: 12.6326 
 
 Surface and Volume Properties
  Accessible surface: 429.265  Positive charged surface: 288.887  Negative charged surface: 140.378  Volume: 206.5
  Hydrophobic surface: 186.563  Hydrophilic surface: 242.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs01880257
IBS-ZINC04089923