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IBS-ZINC04089174

 MMsINC code: MMs01880001
Type: Neutral
Formula: C7H14NO6P
SMILES:   P(O)(=O)(CC(CCC(O)=O)C(O)=O)CN
InChI:   InChI=1/C7H14NO6P/c8-4-15(13,14)3-5(7(11)12)1-2-6(9)10/h5H,1-4,8H2,(H,9,10)(H,11,12)(H,13,14)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=22.0995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.164 g/mol  logS: 1.75965  SlogP: -1.3316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0871342  Sterimol/B1: 2.70081  Sterimol/B2: 3.74288  Sterimol/B3: 3.93086
  Sterimol/B4: 5.62161  Sterimol/L: 13.1337 
 
 Surface and Volume Properties
  Accessible surface: 431.097  Positive charged surface: 270.501  Negative charged surface: 160.596  Volume: 197.375
  Hydrophobic surface: 120.673  Hydrophilic surface: 310.424
 
 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


MMs01880002
IBS-ZINC04089174