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PUBCHEM-ZINC02569688

 MMsINC code: MMs02902514
Type: Neutral
Formula: C10H20O2
SMILES:   OC(=O)C(CCCCCC)CC
InChI:   InChI=1/C10H20O2/c1-3-5-6-7-8-9(4-2)10(11)12/h9H,3-8H2,1-2H3,(H,11,12)/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.87994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.268 g/mol  logS: -3.0886  SlogP: 3.0676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502611  Sterimol/B1: 2.72009  Sterimol/B2: 3.1461  Sterimol/B3: 3.80116
  Sterimol/B4: 3.89878  Sterimol/L: 14.698 
 
 Surface and Volume Properties
  Accessible surface: 422.325  Positive charged surface: 323.627  Negative charged surface: 98.6986  Volume: 195
  Hydrophobic surface: 305.1  Hydrophilic surface: 117.225
 
 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


MMs02902515
PUBCHEM-ZINC02569688