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NCID-ZINC01692486

 MMsINC code: MMs02324185
Type: Neutral
Formula: C10H20O2
SMILES:   O(C(CCCCCC)C)C(=O)C
InChI:   InChI=1/C10H20O2/c1-4-5-6-7-8-9(2)12-10(3)11/h9H,4-8H2,1-3H3/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.72067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.268 g/mol  logS: -2.92314  SlogP: 2.9084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543306  Sterimol/B1: 3.00314  Sterimol/B2: 3.03983  Sterimol/B3: 3.87683
  Sterimol/B4: 5.26369  Sterimol/L: 13.8283 
 
 Surface and Volume Properties
  Accessible surface: 442.112  Positive charged surface: 323.282  Negative charged surface: 118.83  Volume: 199.625
  Hydrophobic surface: 361.057  Hydrophilic surface: 81.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.