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PUBCHEM-ZINC01542914

 MMsINC code: MMs02814089
Type: Neutral
Formula: C13H20O3
SMILES:   O(CC(O)COCCCC)c1ccccc1
InChI:   InChI=1/C13H20O3/c1-2-3-9-15-10-12(14)11-16-13-7-5-4-6-8-13/h4-8,12,14H,2-3,9-11H2,1H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.0604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.3 g/mol  logS: -2.41956  SlogP: 2.243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218193  Sterimol/B1: 2.43334  Sterimol/B2: 3.56732  Sterimol/B3: 3.59126
  Sterimol/B4: 4.22283  Sterimol/L: 18.3912 
 
 Surface and Volume Properties
  Accessible surface: 515.505  Positive charged surface: 362.04  Negative charged surface: 153.465  Volume: 242
  Hydrophobic surface: 436.691  Hydrophilic surface: 78.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.