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IBS-ZINC02087228

 MMsINC code: MMs01781839
Type: Ionized
Formula: C13H19NO4P-
SMILES:   P(=O)([O-])(CCc1ccccc1)CCC([NH3+])(C(=O)[O-])C
InChI:   InChI=1/C13H20NO4P/c1-13(14,12(15)16)8-10-19(17,18)9-7-11-5-3-2-4-6-11/h2-6H,7-10,14H2,1H3,(H,15,16)(H,17,18)/p-1/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=-12.1601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.272 g/mol  logS: -1.36477  SlogP: -2.06213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762277  Sterimol/B1: 2.56051  Sterimol/B2: 2.63804  Sterimol/B3: 4.03439
  Sterimol/B4: 6.14923  Sterimol/L: 15.9968 
 
 Surface and Volume Properties
  Accessible surface: 511.202  Positive charged surface: 287.699  Negative charged surface: 223.503  Volume: 262.5
  Hydrophobic surface: 337.637  Hydrophilic surface: 173.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 1
  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:


MMs01781838
IBS-ZINC02087228