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NCID-ZINC05699809

MMsINC code: MMs02486395

Type: Ionized
Formula: C11H15O4-
SMILES:   OC1C2(CCC(C2(C)C)C1=O)CC(=O)[O-]
InChI:   InChI=1/C11H16O4/c1-10(2)6-3-4-11(10,5-7(12)13)9(15)8(6)14/h6,9,15H,3-5H2,1-2H3,(H,12,13)/p-1/t6-,9+,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=63.05 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.237 g/mol  logS: -1.49836  SlogP: -0.5074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.620126  Sterimol/B1: 2.51146  Sterimol/B2: 3.0999  Sterimol/B3: 4.62547
  Sterimol/B4: 5.99771  Sterimol/L: 9.68671 
 
 Surface and Volume Properties
  Accessible surface: 377.108  Positive charged surface: 221.645  Negative charged surface: 155.463  Volume: 194.625
  Hydrophobic surface: 193.684  Hydrophilic surface: 183.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs02486394
NCID-ZINC05699809