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PUBCHEM-ZINC02527912

 MMsINC code: MMs02893843
Type: Neutral
Formula: C10H20O2
SMILES:   OC(C(=O)CCCC)CCCC
InChI:   InChI=1/C10H20O2/c1-3-5-7-9(11)10(12)8-6-4-2/h9,11H,3-8H2,1-2H3/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.8447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.268 g/mol  logS: -2.51834  SlogP: 2.2968  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0498954  Sterimol/B1: 2.4289  Sterimol/B2: 2.97969  Sterimol/B3: 3.10867
  Sterimol/B4: 5.20434  Sterimol/L: 14.7959 
 
 Surface and Volume Properties
  Accessible surface: 432.704  Positive charged surface: 322.54  Negative charged surface: 110.164  Volume: 198
  Hydrophobic surface: 315.92  Hydrophilic surface: 116.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.