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ENAMINE-ZINC05258125

 MMsINC code: MMs01602895
Type: Neutral
Formula: C12H15O3-
SMILES:   O=C1C2CC3CC1(CC(C2)C3)CC(=O)[O-]
InChI:   InChI=1/C12H16O3/c13-10(14)6-12-4-7-1-8(5-12)3-9(2-7)11(12)15/h7-9H,1-6H2,(H,13,14)/p-1/t7-,8+,9-,12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.3457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.249 g/mol  logS: -1.996  SlogP: 0.5218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.401207  Sterimol/B1: 2.46675  Sterimol/B2: 3.48186  Sterimol/B3: 4.33237
  Sterimol/B4: 5.3991  Sterimol/L: 10.8198 
 
 Surface and Volume Properties
  Accessible surface: 370.679  Positive charged surface: 245.949  Negative charged surface: 124.73  Volume: 195.5
  Hydrophobic surface: 258.788  Hydrophilic surface: 111.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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


MMs01602896
ENAMINE-ZINC05258125