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NCID-ZINC01578376

 MMsINC code: MMs02236443
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.8141 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: 0.464931  Sterimol/B1: 3.11132  Sterimol/B2: 3.41322  Sterimol/B3: 4.91028
  Sterimol/B4: 6.70776  Sterimol/L: 9.31745 
 
 Surface and Volume Properties
  Accessible surface: 406.394  Positive charged surface: 242.307  Negative charged surface: 164.087  Volume: 221.375
  Hydrophobic surface: 233.633  Hydrophilic surface: 172.761
 
 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:


MMs02236442
NCID-ZINC01578376