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PUBCHEM-ZINC04831212

 MMsINC code: MMs03177030
Type: Neutral
Formula: C10H14O3
SMILES:   O=C1CC2CCC1(C)C2(C(O)=O)C
InChI:   InChI=1/C10H14O3/c1-9-4-3-6(5-7(9)11)10(9,2)8(12)13/h6H,3-5H2,1-2H3,(H,12,13)/t6-,9+,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.219 g/mol  logS: -0.80715  SlogP: 1.4664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.748951  Sterimol/B1: 1.97845  Sterimol/B2: 4.03467  Sterimol/B3: 4.33016
  Sterimol/B4: 6.08589  Sterimol/L: 9.22078 
 
 Surface and Volume Properties
  Accessible surface: 346.803  Positive charged surface: 216.319  Negative charged surface: 130.484  Volume: 174.875
  Hydrophobic surface: 207.645  Hydrophilic surface: 139.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03177031
PUBCHEM-ZINC04831212