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NCID-ZINC05707335

 MMsINC code: MMs02488187
Type: Ionized
Formula: C13H17O3-
SMILES:   O=C1CC2CC(CC2(CC(=O)[O-])C1=C)(C)C
InChI:   InChI=1/C13H18O3/c1-8-10(14)4-9-5-12(2,3)7-13(8,9)6-11(15)16/h9H,1,4-7H2,2-3H3,(H,15,16)/p-1/t9-,13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.5544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.276 g/mol  logS: -3.02899  SlogP: 1.078  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.32428  Sterimol/B1: 3.34335  Sterimol/B2: 3.51193  Sterimol/B3: 3.78854
  Sterimol/B4: 6.24858  Sterimol/L: 10.1333 
 
 Surface and Volume Properties
  Accessible surface: 407.314  Positive charged surface: 238.707  Negative charged surface: 168.607  Volume: 220.625
  Hydrophobic surface: 230.319  Hydrophilic surface: 176.995
 
 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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Parent related molecule:


MMs02488186
NCID-ZINC05707335