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IBS-ZINC04765222

 MMsINC code: MMs01892186
Type: Ionized
Formula: C11H15O2-
SMILES:   O=C([O-])C1(CC12CC2(C)C1CC1)C
InChI:   InChI=1/C11H16O2/c1-9(7-3-4-7)5-11(9)6-10(11,2)8(12)13/h7H,3-6H2,1-2H3,(H,12,13)/p-1/t9-,10+,11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.5763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.239 g/mol  logS: -3.2447  SlogP: 0.9527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.258886  Sterimol/B1: 1.969  Sterimol/B2: 3.52496  Sterimol/B3: 4.61181
  Sterimol/B4: 5.87697  Sterimol/L: 11.0425 
 
 Surface and Volume Properties
  Accessible surface: 384.902  Positive charged surface: 237.243  Negative charged surface: 147.659  Volume: 190.5
  Hydrophobic surface: 259.56  Hydrophilic surface: 125.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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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MMs01892185
IBS-ZINC04765222