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IBS-ZINC04728618

 MMsINC code: MMs01889527
Type: Neutral
Formula: C9H12O4
SMILES:   OC(=O)C1(CC12CC2(C(O)=O)C)C
InChI:   InChI=1/C9H12O4/c1-7(5(10)11)3-9(7)4-8(9,2)6(12)13/h3-4H2,1-2H3,(H,10,11)(H,12,13)/t7-,8-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=31.0659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.191 g/mol  logS: -0.15083  SlogP: 0.962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.275626  Sterimol/B1: 2.19435  Sterimol/B2: 2.76056  Sterimol/B3: 4.62087
  Sterimol/B4: 4.99045  Sterimol/L: 11.5809 
 
 Surface and Volume Properties
  Accessible surface: 367.182  Positive charged surface: 223.135  Negative charged surface: 144.046  Volume: 173.125
  Hydrophobic surface: 172.301  Hydrophilic surface: 194.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs01889528
IBS-ZINC04728618