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NCID-ZINC01599438

 MMsINC code: MMs02252723
Type: Neutral
Formula: C12H24O3
SMILES:   O(C(=O)C(O)CCCCCC)CCCC
InChI:   InChI=1/C12H24O3/c1-3-5-7-8-9-11(13)12(14)15-10-6-4-2/h11,13H,3-10H2,1-2H3/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.2828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.321 g/mol  logS: -3.43023  SlogP: 2.661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301951  Sterimol/B1: 2.94841  Sterimol/B2: 2.96693  Sterimol/B3: 3.12424
  Sterimol/B4: 6.26769  Sterimol/L: 17.6707 
 
 Surface and Volume Properties
  Accessible surface: 521.062  Positive charged surface: 400.529  Negative charged surface: 120.533  Volume: 241.875
  Hydrophobic surface: 395.996  Hydrophilic surface: 125.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.