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MAYBRIDGE-ZINC00136504

 MMsINC code: MMs02138408
Type: Ionized
Formula: C11H13O3-
SMILES:   O=C1C2CC3CC(CC1C3)C2C(=O)[O-]
InChI:   InChI=1/C11H14O3/c12-10-7-2-5-1-6(4-7)9(11(13)14)8(10)3-5/h5-9H,1-4H2,(H,13,14)/p-1/t5-,6+,7-,8+,9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.5867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.222 g/mol  logS: -1.48078  SlogP: -0.0124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.611066  Sterimol/B1: 2.44607  Sterimol/B2: 3.49809  Sterimol/B3: 4.40399
  Sterimol/B4: 6.03062  Sterimol/L: 9.23918 
 
 Surface and Volume Properties
  Accessible surface: 347.602  Positive charged surface: 220.133  Negative charged surface: 127.469  Volume: 177.75
  Hydrophobic surface: 233.09  Hydrophilic surface: 114.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 5
 
 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:


MMs02138407
MAYBRIDGE-ZINC00136504