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ACROSORGANICS-ZINC01532514

 MMsINC code: MMs00009013
Type: Neutral
Formula: C8H10NO6P
SMILES:   P(OCc1cnc(C)c(O)c1C=O)(O)(O)=O
InChI:   InChI=1/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)

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Potential Energy
Epot(MMFF94)=-28.8941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.143 g/mol  logS: 0.35711  SlogP: -0.28638  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0443802  Sterimol/B1: 2.43403  Sterimol/B2: 3.10145  Sterimol/B3: 3.3152
  Sterimol/B4: 6.48002  Sterimol/L: 12.9993 
 
 Surface and Volume Properties
  Accessible surface: 431.299  Positive charged surface: 266.908  Negative charged surface: 164.391  Volume: 194.375
  Hydrophobic surface: 175.686  Hydrophilic surface: 255.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00009014
ACROSORGANICS-ZINC01532514