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PUBCHEM-ZINC01849842

 MMsINC code: MMs02825365
Type: Neutral
Formula: C10H18O2
SMILES:   O1C(CCCCC1=O)CCCC
InChI:   InChI=1/C10H18O2/c1-2-3-6-9-7-4-5-8-10(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)=31.01 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.252 g/mol  logS: -2.1942  SlogP: 2.6624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796788  Sterimol/B1: 2.8966  Sterimol/B2: 3.31636  Sterimol/B3: 3.79269
  Sterimol/B4: 4.19455  Sterimol/L: 12.8398 
 
 Surface and Volume Properties
  Accessible surface: 397.36  Positive charged surface: 290.086  Negative charged surface: 107.274  Volume: 186.5
  Hydrophobic surface: 321.527  Hydrophilic surface: 75.833
 
 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.