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ACROSORGANICS-ZINC00001086

 MMsINC code: MMs00002588
Type: Ionized
Formula: C10H14O4-2
SMILES:   O=C([O-])C1(CCC(C(=O)[O-])C1(C)C)C
InChI:   InChI=1/C10H16O4/c1-9(2)6(7(11)12)4-5-10(9,3)8(13)14/h6H,4-5H2,1-3H3,(H,11,12)(H,13,14)/p-2/t6-,10+/m1/s1

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Potential Energy
Epot(MMFF94)=61.2534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.218 g/mol  logS: -1.60244  SlogP: -1.0713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.494078  Sterimol/B1: 2.16601  Sterimol/B2: 2.80215  Sterimol/B3: 4.43719
  Sterimol/B4: 5.94012  Sterimol/L: 10.0721 
 
 Surface and Volume Properties
  Accessible surface: 358.479  Positive charged surface: 197.447  Negative charged surface: 161.032  Volume: 187.5
  Hydrophobic surface: 179.825  Hydrophilic surface: 178.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  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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Parent related molecule:


MMs00002587
ACROSORGANICS-ZINC00001086