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CHEMDIV-ZINC04026697

 MMsINC code: MMs00922992
Type: Neutral
Formula: C12H22O4
SMILES:   O1C(=O)C(CC1CCCCC)CC(O)CO
InChI:   InChI=1/C12H22O4/c1-2-3-4-5-11-7-9(12(15)16-11)6-10(14)8-13/h9-11,13-14H,2-8H2,1H3/t9-,10+,11+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.0237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.304 g/mol  logS: -1.97713  SlogP: 1.2417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571023  Sterimol/B1: 2.4253  Sterimol/B2: 2.47601  Sterimol/B3: 4.41919
  Sterimol/B4: 4.8996  Sterimol/L: 17.2222 
 
 Surface and Volume Properties
  Accessible surface: 486.954  Positive charged surface: 380.562  Negative charged surface: 106.391  Volume: 235
  Hydrophobic surface: 337.693  Hydrophilic surface: 149.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.