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NCID-ZINC04683203

 MMsINC code: MMs02392849
Type: Neutral
Formula: C10H18O3
SMILES:   OC(C)C1CC(CC(O)=O)C1(C)C
InChI:   InChI=1/C10H18O3/c1-6(11)8-4-7(5-9(12)13)10(8,2)3/h6-8,11H,4-5H2,1-3H3,(H,12,13)/t6-,7+,8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.4359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.251 g/mol  logS: -1.32845  SlogP: 1.5042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196907  Sterimol/B1: 2.38565  Sterimol/B2: 3.48201  Sterimol/B3: 3.50131
  Sterimol/B4: 6.01795  Sterimol/L: 11.9164 
 
 Surface and Volume Properties
  Accessible surface: 393.099  Positive charged surface: 227.27  Negative charged surface: 114.085  Volume: 192.625
  Hydrophobic surface: 207.659  Hydrophilic surface: 185.44
 
 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


MMs02392850
NCID-ZINC04683203