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NCID-ZINC01688003

 MMsINC code: MMs02320623
Type: Neutral
Formula: C10H18O4
SMILES:   OC1(CCCCC1)C(OCCOC)=O
InChI:   InChI=1/C10H18O4/c1-13-7-8-14-9(11)10(12)5-3-2-4-6-10/h12H,2-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.5111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.25 g/mol  logS: -1.40995  SlogP: 0.8712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708299  Sterimol/B1: 2.61744  Sterimol/B2: 3.22263  Sterimol/B3: 3.31107
  Sterimol/B4: 5.16193  Sterimol/L: 13.6827 
 
 Surface and Volume Properties
  Accessible surface: 437.242  Positive charged surface: 359.71  Negative charged surface: 77.5324  Volume: 199.5
  Hydrophobic surface: 371.949  Hydrophilic surface: 65.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.