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NCID-ZINC01732398

 MMsINC code: MMs02355162
Type: Neutral
Formula: C8H12O2
SMILES:   O(C(=O)CCC#CC)CC
InChI:   InChI=1/C8H12O2/c1-3-5-6-7-8(9)10-4-2/h4,6-7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.26985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.182 g/mol  logS: -1.33881  SlogP: 1.35301  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0284646  Sterimol/B1: 2.10618  Sterimol/B2: 2.37493  Sterimol/B3: 2.37527
  Sterimol/B4: 4.19963  Sterimol/L: 14.363 
 
 Surface and Volume Properties
  Accessible surface: 385.209  Positive charged surface: 259.692  Negative charged surface: 125.517  Volume: 155.25
  Hydrophobic surface: 278.858  Hydrophilic surface: 106.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.