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IBS-ZINC02139751

 MMsINC code: MMs01794606
Type: Neutral
Formula: C8H16NO6P
SMILES:   P(O)(=O)(CCC(N)(C(O)=O)C)CCC(O)=O
InChI:   InChI=1/C8H16NO6P/c1-8(9,7(12)13)3-5-16(14,15)4-2-6(10)11/h2-5,9H2,1H3,(H,10,11)(H,12,13)(H,14,15)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=21.852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.191 g/mol  logS: 0.89442  SlogP: -1.1466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0834198  Sterimol/B1: 2.22597  Sterimol/B2: 2.52498  Sterimol/B3: 4.43461
  Sterimol/B4: 4.64396  Sterimol/L: 15.6305 
 
 Surface and Volume Properties
  Accessible surface: 455.001  Positive charged surface: 275.186  Negative charged surface: 179.815  Volume: 214.75
  Hydrophobic surface: 141.109  Hydrophilic surface: 313.892
 
 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


MMs01794607
IBS-ZINC02139751