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MDPI-ZINC03850318

 MMsINC code: MMs02182706
Type: Neutral
Formula: C9H14O2
SMILES:   OC(=O)C1CCCC=CCC1
InChI:   InChI=1/C9H14O2/c10-9(11)8-6-4-2-1-3-5-7-8/h1-2,8H,3-7H2,(H,10,11)/b2-1-/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.1367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.209 g/mol  logS: -1.30702  SlogP: 2.2075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.257493  Sterimol/B1: 2.43914  Sterimol/B2: 3.18567  Sterimol/B3: 3.3001
  Sterimol/B4: 5.50322  Sterimol/L: 10.1177 
 
 Surface and Volume Properties
  Accessible surface: 335.737  Positive charged surface: 233.255  Negative charged surface: 102.483  Volume: 159.75
  Hydrophobic surface: 223.156  Hydrophilic surface: 112.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02182707
MDPI-ZINC03850318