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PUBCHEM-ZINC04654833

 MMsINC code: MMs03147399
Type: Ionized
Formula: C8H13NO8P-
SMILES:   P(OC(=O)CCCC(NC(=O)C)C(=O)[O-])(O)(O)=O
InChI:   InChI=1/C8H14NO8P/c1-5(10)9-6(8(12)13)3-2-4-7(11)17-18(14,15)16/h6H,2-4H2,1H3,(H,9,10)(H,12,13)(H2,14,15,16)/p-1/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=-72.0552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.165 g/mol  logS: -0.16279  SlogP: -3.023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510947  Sterimol/B1: 2.5757  Sterimol/B2: 2.83351  Sterimol/B3: 3.30156
  Sterimol/B4: 6.51007  Sterimol/L: 15.7549 
 
 Surface and Volume Properties
  Accessible surface: 494.158  Positive charged surface: 254.997  Negative charged surface: 239.161  Volume: 221.625
  Hydrophobic surface: 180.221  Hydrophilic surface: 313.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03147398
PUBCHEM-ZINC04654833