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NCID-ZINC01646810

 MMsINC code: MMs02287430
Type: Neutral
Formula: C16H30O3
SMILES:   OC1CCC(C)(C)C(=O)C(CCCCCC1O)(C)C
InChI:   InChI=1/C16H30O3/c1-15(2)10-7-5-6-8-12(17)13(18)9-11-16(3,4)14(15)19/h12-13,17-18H,5-11H2,1-4H3/t12-,13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.413 g/mol  logS: -2.27586  SlogP: 3.074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233793  Sterimol/B1: 2.19006  Sterimol/B2: 3.8131  Sterimol/B3: 4.97073
  Sterimol/B4: 6.34163  Sterimol/L: 11.5327 
 
 Surface and Volume Properties
  Accessible surface: 468.843  Positive charged surface: 353.649  Negative charged surface: 115.195  Volume: 288.5
  Hydrophobic surface: 322.515  Hydrophilic surface: 146.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.