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FRINTON-ZINC06130108

 MMsINC code: MMs01728206
Type: Neutral
Formula: C10H18O2
SMILES:   OC(=O)C1CCC(CC1)C(C)C
InChI:   InChI=1/C10H18O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h7-9H,3-6H2,1-2H3,(H,11,12)/t8-,9-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.2866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.252 g/mol  logS: -2.98656  SlogP: 2.5334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0943753  Sterimol/B1: 2.57564  Sterimol/B2: 2.63249  Sterimol/B3: 3.09906
  Sterimol/B4: 4.85645  Sterimol/L: 12.1075 
 
 Surface and Volume Properties
  Accessible surface: 373.771  Positive charged surface: 269.787  Negative charged surface: 103.984  Volume: 182.125
  Hydrophobic surface: 246.196  Hydrophilic surface: 127.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01728207
FRINTON-ZINC06130108