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ACROSORGANICS-ZINC01577652

 MMsINC code: MMs00009469
Type: Neutral
Formula: C8H10O8
SMILES:   OC(=O)C(C(CC(O)=O)C(O)=O)CC(O)=O
InChI:   InChI=1/C8H10O8/c9-5(10)1-3(7(13)14)4(8(15)16)2-6(11)12/h3-4H,1-2H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16)/t3-,4-/m1/s1

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Potential Energy
Epot(MMFF94)=-13.3341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.16 g/mol  logS: 1.1493  SlogP: -0.6626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.258689  Sterimol/B1: 2.80766  Sterimol/B2: 3.93809  Sterimol/B3: 4.1013
  Sterimol/B4: 5.14764  Sterimol/L: 11.7826 
 
 Surface and Volume Properties
  Accessible surface: 395.768  Positive charged surface: 219.064  Negative charged surface: 176.704  Volume: 180.875
  Hydrophobic surface: 63.6234  Hydrophilic surface: 332.1446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00009470
ACROSORGANICS-ZINC01577652