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NCID-ZINC04403778

 MMsINC code: MMs02384889
Type: Ionized
Formula: C8H11O7-
SMILES:   O1COC2C(OCOC2CO)C1C(=O)[O-]
InChI:   InChI=1/C8H12O7/c9-1-4-5-6(14-2-12-4)7(8(10)11)15-3-13-5/h4-7,9H,1-3H2,(H,10,11)/p-1/t4-,5+,6+,7+/m0/s1

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Potential Energy
Epot(MMFF94)=54.8411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.169 g/mol  logS: 0.07647  SlogP: -2.7884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188107  Sterimol/B1: 2.3576  Sterimol/B2: 2.52447  Sterimol/B3: 4.14406
  Sterimol/B4: 6.22372  Sterimol/L: 11.1511 
 
 Surface and Volume Properties
  Accessible surface: 370.787  Positive charged surface: 240.111  Negative charged surface: 130.676  Volume: 175.75
  Hydrophobic surface: 162.892  Hydrophilic surface: 207.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 2  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs02384888
NCID-ZINC04403778