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PUBCHEM-ZINC05178318

 MMsINC code: MMs03220755
Type: Neutral
Formula: C8H10O3
SMILES:   O1C(CCC1=O)COCC#C
InChI:   InChI=1/C8H10O3/c1-2-5-10-6-7-3-4-8(9)11-7/h1,7H,3-6H2/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.0542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.165 g/mol  logS: -1.29253  SlogP: 0.341808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615735  Sterimol/B1: 2.78622  Sterimol/B2: 3.07921  Sterimol/B3: 3.3428
  Sterimol/B4: 4.17611  Sterimol/L: 12.5958 
 
 Surface and Volume Properties
  Accessible surface: 375.49  Positive charged surface: 214.902  Negative charged surface: 160.588  Volume: 152.25
  Hydrophobic surface: 263.551  Hydrophilic surface: 111.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.