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NCID-ZINC01767866

 MMsINC code: MMs02370334
Type: Neutral
Formula: C14H24O3
SMILES:   O=C1CCCCCCCCCCC1CC(O)=O
InChI:   InChI=1/C14H24O3/c15-13-10-8-6-4-2-1-3-5-7-9-12(13)11-14(16)17/h12H,1-11H2,(H,16,17)/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.343 g/mol  logS: -3.59697  SlogP: 3.561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.351727  Sterimol/B1: 4.14509  Sterimol/B2: 4.58579  Sterimol/B3: 4.81137
  Sterimol/B4: 5.21187  Sterimol/L: 11.0186 
 
 Surface and Volume Properties
  Accessible surface: 435.463  Positive charged surface: 301.858  Negative charged surface: 133.606  Volume: 249
  Hydrophobic surface: 322.859  Hydrophilic surface: 112.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02370335
NCID-ZINC01767866