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ASINEX-ZINC04082261

 MMsINC code: MMs00302166
Type: Neutral
Formula: C15H28O3
SMILES:   O1CCCC(O)CCCCCCCCCCC1=O
InChI:   InChI=1/C15H28O3/c16-14-10-7-5-3-1-2-4-6-8-12-15(17)18-13-9-11-14/h14,16H,1-13H2/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.6583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.386 g/mol  logS: -3.9271  SlogP: 3.5853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125348  Sterimol/B1: 2.93954  Sterimol/B2: 3.00657  Sterimol/B3: 3.18062
  Sterimol/B4: 8.79858  Sterimol/L: 11.614 
 
 Surface and Volume Properties
  Accessible surface: 483.457  Positive charged surface: 384.119  Negative charged surface: 99.3381  Volume: 278.5
  Hydrophobic surface: 408.207  Hydrophilic surface: 75.25
 
 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.