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PUBCHEM-ZINC03649820

 MMsINC code: MMs03033607
Type: Neutral
Formula: C9H16O2
SMILES:   OC(=O)C(CC(C)=C)CCC
InChI:   InChI=1/C9H16O2/c1-4-5-8(9(10)11)6-7(2)3/h8H,2,4-6H2,1,3H3,(H,10,11)/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.225 g/mol  logS: -2.03596  SlogP: 2.4535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115584  Sterimol/B1: 3.09554  Sterimol/B2: 3.31676  Sterimol/B3: 3.34406
  Sterimol/B4: 4.55753  Sterimol/L: 11.663 
 
 Surface and Volume Properties
  Accessible surface: 372.305  Positive charged surface: 260.019  Negative charged surface: 112.286  Volume: 173.75
  Hydrophobic surface: 256.696  Hydrophilic surface: 115.609
 
 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


MMs03033608
PUBCHEM-ZINC03649820