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IFLAB-ZINC03846333

 MMsINC code: MMs02005429
Type: Neutral
Formula: C11H18O3
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)/t6-,7+,8+,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.6866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.262 g/mol  logS: -1.74163  SlogP: 1.5042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.452876  Sterimol/B1: 2.0561  Sterimol/B2: 3.10218  Sterimol/B3: 5.01015
  Sterimol/B4: 5.59822  Sterimol/L: 10.3935 
 
 Surface and Volume Properties
  Accessible surface: 368.889  Positive charged surface: 258.652  Negative charged surface: 110.237  Volume: 195
  Hydrophobic surface: 214.663  Hydrophilic surface: 154.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02005430
IFLAB-ZINC03846333