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MDPI-ZINC03846081

 MMsINC code: MMs02179537
Type: Neutral
Formula: C11H20O2
SMILES:   O=C1C(CO)C(CCC1C)C(C)C
InChI:   InChI=1/C11H20O2/c1-7(2)9-5-4-8(3)11(13)10(9)6-12/h7-10,12H,4-6H2,1-3H3/t8-,9-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.3193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.279 g/mol  logS: -2.17278  SlogP: 1.8661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.28112  Sterimol/B1: 2.41926  Sterimol/B2: 4.5818  Sterimol/B3: 4.73865
  Sterimol/B4: 4.9376  Sterimol/L: 10.1396 
 
 Surface and Volume Properties
  Accessible surface: 380.599  Positive charged surface: 281.435  Negative charged surface: 99.1641  Volume: 198
  Hydrophobic surface: 256.15  Hydrophilic surface: 124.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.