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NCID-ZINC01565359

 MMsINC code: MMs02226920
Type: Neutral
Formula: C7H10O2
SMILES:   OC(=O)C#CCCCC
InChI:   InChI=1/C7H10O2/c1-2-3-4-5-6-7(8)9/h2-4H2,1H3,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-6.01976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.155 g/mol  logS: -2.38109  SlogP: 1.26461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039694  Sterimol/B1: 2.29434  Sterimol/B2: 2.3753  Sterimol/B3: 2.37581
  Sterimol/B4: 4.08687  Sterimol/L: 12.3478 
 
 Surface and Volume Properties
  Accessible surface: 343.301  Positive charged surface: 214.504  Negative charged surface: 128.797  Volume: 135.25
  Hydrophobic surface: 194.323  Hydrophilic surface: 148.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02226921
NCID-ZINC01565359