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NANOSIN-ZINC04428143

 MMsINC code: MMs02207460
Type: Ionized
Formula: C10H10O4-2
SMILES:   O=C([O-])C1CC2CC1(C=C2)CC(=O)[O-]
InChI:   InChI=1/C10H12O4/c11-8(12)5-10-2-1-6(4-10)3-7(10)9(13)14/h1-2,6-7H,3-5H2,(H,11,12)(H,13,14)/p-2/t6-,7-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=60.3165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.186 g/mol  logS: -0.96298  SlogP: -1.5413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.380594  Sterimol/B1: 2.81483  Sterimol/B2: 3.69354  Sterimol/B3: 4.3029
  Sterimol/B4: 4.74954  Sterimol/L: 9.68403 
 
 Surface and Volume Properties
  Accessible surface: 353.277  Positive charged surface: 190.49  Negative charged surface: 162.787  Volume: 173.125
  Hydrophobic surface: 168.818  Hydrophilic surface: 184.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  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:


MMs02207459
NANOSIN-ZINC04428143