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NCID-ZINC01626991

 MMsINC code: MMs02273321
Type: Neutral
Formula: C10H18O2
SMILES:   OC(=O)CC1CCC(C)C1(C)C
InChI:   InChI=1/C10H18O2/c1-7-4-5-8(6-9(11)12)10(7,2)3/h7-8H,4-6H2,1-3H3,(H,11,12)/t7-,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.252 g/mol  logS: -3.30001  SlogP: 2.5334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.222714  Sterimol/B1: 3.02834  Sterimol/B2: 3.66322  Sterimol/B3: 3.94763
  Sterimol/B4: 4.06857  Sterimol/L: 11.5124 
 
 Surface and Volume Properties
  Accessible surface: 365.986  Positive charged surface: 257.836  Negative charged surface: 108.15  Volume: 182.125
  Hydrophobic surface: 225.888  Hydrophilic surface: 140.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02273322
NCID-ZINC01626991