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MDPI-ZINC02560660

 MMsINC code: MMs02176325
Type: Neutral
Formula: C10H18O2
SMILES:   OC(=O)C1(CCC(C)C1(C)C)C
InChI:   InChI=1/C10H18O2/c1-7-5-6-10(4,8(11)12)9(7,2)3/h7H,5-6H2,1-4H3,(H,11,12)/t7-,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.1635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.252 g/mol  logS: -2.67311  SlogP: 2.5334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.560838  Sterimol/B1: 3.32311  Sterimol/B2: 3.64738  Sterimol/B3: 4.07322
  Sterimol/B4: 4.2552  Sterimol/L: 9.35482 
 
 Surface and Volume Properties
  Accessible surface: 349.932  Positive charged surface: 240.737  Negative charged surface: 109.195  Volume: 179
  Hydrophobic surface: 219.764  Hydrophilic surface: 130.168
 
 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


MMs02176326
MDPI-ZINC02560660