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NCID-ZINC05538591

 MMsINC code: MMs02470952
Type: Neutral
Formula: C16H28O3
SMILES:   OC1CCC(C)(C)C(=O)C(C\C=C/CCC1O)(C)C
InChI:   InChI=1/C16H28O3/c1-15(2)10-7-5-6-8-12(17)13(18)9-11-16(3,4)14(15)19/h5,7,12-13,17-18H,6,8-11H2,1-4H3/b7-5-/t12-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.397 g/mol  logS: -1.11154  SlogP: 2.85  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.244598  Sterimol/B1: 2.07335  Sterimol/B2: 3.2118  Sterimol/B3: 4.81627
  Sterimol/B4: 6.83222  Sterimol/L: 11.0615 
 
 Surface and Volume Properties
  Accessible surface: 458.424  Positive charged surface: 331.232  Negative charged surface: 127.192  Volume: 283.125
  Hydrophobic surface: 292.139  Hydrophilic surface: 166.285
 
 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.