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ASINEX-ZINC02137350

 MMsINC code: MMs00264179
Type: Neutral
Formula: C11H18O3
SMILES:   OC1CC2(CCC1(C)C2(C)C)C(O)=O
InChI:   InChI=1/C11H18O3/c1-9(2)10(3)4-5-11(9,8(13)14)6-7(10)12/h7,12H,4-6H2,1-3H3,(H,13,14)/t7-,10-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.262 g/mol  logS: -1.42818  SlogP: 1.6483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.511017  Sterimol/B1: 2.10694  Sterimol/B2: 3.05682  Sterimol/B3: 4.54653
  Sterimol/B4: 6.58568  Sterimol/L: 10.5932 
 
 Surface and Volume Properties
  Accessible surface: 370.553  Positive charged surface: 253.468  Negative charged surface: 117.085  Volume: 196.75
  Hydrophobic surface: 202.616  Hydrophilic surface: 167.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00264180
ASINEX-ZINC02137350