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PUBCHEM-ZINC02044441

 MMsINC code: MMs02864387
Type: Neutral
Formula: C13H26O3
SMILES:   O(C(=O)C(O)CCCCCC)CCC(C)C
InChI:   InChI=1/C13H26O3/c1-4-5-6-7-8-12(14)13(15)16-10-9-11(2)3/h11-12,14H,4-10H2,1-3H3/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.1513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.348 g/mol  logS: -3.94545  SlogP: 2.907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281942  Sterimol/B1: 2.80594  Sterimol/B2: 3.14267  Sterimol/B3: 3.20558
  Sterimol/B4: 6.1514  Sterimol/L: 17.8511 
 
 Surface and Volume Properties
  Accessible surface: 537.901  Positive charged surface: 406.424  Negative charged surface: 131.477  Volume: 258.5
  Hydrophobic surface: 398.5  Hydrophilic surface: 139.401
 
 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.