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IFLAB-ZINC03846333

 MMsINC code: MMs02005430
Type: Ionized
Formula: C11H17O3-
SMILES:   OC1C2(CCC(C2(C)C)C1C(=O)[O-])C
InChI:   InChI=1/C11H18O3/c1-10(2)6-4-5-11(10,3)8(12)7(6)9(13)14/h6-8,12H,4-5H2,1-3H3,(H,13,14)/p-1/t6-,7+,8+,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.3385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.254 g/mol  logS: -2.00208  SlogP: 0.1695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.540417  Sterimol/B1: 2.24943  Sterimol/B2: 2.91388  Sterimol/B3: 5.33761
  Sterimol/B4: 5.52454  Sterimol/L: 9.89344 
 
 Surface and Volume Properties
  Accessible surface: 365.043  Positive charged surface: 232.716  Negative charged surface: 132.327  Volume: 193.375
  Hydrophobic surface: 222.949  Hydrophilic surface: 142.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs02005429
IFLAB-ZINC03846333