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PUBCHEM-ZINC05831418

 MMsINC code: MMs03405813
Type: Neutral
Formula: C11H18O3
SMILES:   O=C1CCCC1(CCCC)C(OC)=O
InChI:   InChI=1/C11H18O3/c1-3-4-7-11(10(13)14-2)8-5-6-9(11)12/h3-8H2,1-2H3/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.4928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.262 g/mol  logS: -2.26827  SlogP: 2.089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178852  Sterimol/B1: 2.99724  Sterimol/B2: 3.49929  Sterimol/B3: 3.69556
  Sterimol/B4: 6.10246  Sterimol/L: 11.9412 
 
 Surface and Volume Properties
  Accessible surface: 417.81  Positive charged surface: 315.149  Negative charged surface: 102.661  Volume: 205.125
  Hydrophobic surface: 344.753  Hydrophilic surface: 73.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.