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SIAL-ZINC04544030

 MMsINC code: MMs03921691
Type: Ionized
Formula: C6H11O8P-2
SMILES:   P(OCC(O)C(O)C(O)CC=O)(=O)([O-])[O-]
InChI:   InChI=1/C6H13O8P/c7-2-1-4(8)6(10)5(9)3-14-15(11,12)13/h2,4-6,8-10H,1,3H2,(H2,11,12,13)/p-2/t4-,5+,6-/m0/s1

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Potential Energy
Epot(MMFF94)=-12.9076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.12 g/mol  logS: 1.37453  SlogP: -4.5668  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.118495  Sterimol/B1: 2.57439  Sterimol/B2: 2.96419  Sterimol/B3: 4.05592
  Sterimol/B4: 4.57239  Sterimol/L: 12.8668 
 
 Surface and Volume Properties
  Accessible surface: 388.869  Positive charged surface: 192.308  Negative charged surface: 196.561  Volume: 179.5
  Hydrophobic surface: 127.417  Hydrophilic surface: 261.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 3  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs03921690
SIAL-ZINC04544030