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ACROSORGANICS-ZINC04283873

 MMsINC code: MMs00017934
Type: Neutral
Formula: C10H18O2
SMILES:   O1C(CCCC1=O)CCCCC
InChI:   InChI=1/C10H18O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h9H,2-8H2,1H3/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.2033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.252 g/mol  logS: -2.50765  SlogP: 2.6624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543673  Sterimol/B1: 2.77525  Sterimol/B2: 3.09677  Sterimol/B3: 3.60767
  Sterimol/B4: 4.49345  Sterimol/L: 13.6392 
 
 Surface and Volume Properties
  Accessible surface: 406.971  Positive charged surface: 304.213  Negative charged surface: 102.758  Volume: 186.375
  Hydrophobic surface: 328.203  Hydrophilic surface: 78.768
 
 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.