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PUBCHEM-ZINC05820000

 MMsINC code: MMs03399040
Type: Neutral
Formula: C10H16O2
SMILES:   OC(=O)\C=C\C=C\CCCCC
InChI:   InChI=1/C10H16O2/c1-2-3-4-5-6-7-8-9-10(11)12/h6-9H,2-5H2,1H3,(H,11,12)/b7-6+,9-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.548482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.236 g/mol  logS: -3.60661  SlogP: 2.7637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389136  Sterimol/B1: 2.72655  Sterimol/B2: 2.78774  Sterimol/B3: 3.32323
  Sterimol/B4: 3.88328  Sterimol/L: 16.2604 
 
 Surface and Volume Properties
  Accessible surface: 429.842  Positive charged surface: 283.577  Negative charged surface: 146.264  Volume: 186.75
  Hydrophobic surface: 294.089  Hydrophilic surface: 135.753
 
 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


MMs03399041
PUBCHEM-ZINC05820000