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NCID-ZINC05841854

 MMsINC code: MMs02505785
Type: Neutral
Formula: C17H28O2
SMILES:   O=C1C2(CCC(C2(C)C)C1C(O)C1CCCCC1)C
InChI:   InChI=1/C17H28O2/c1-16(2)12-9-10-17(16,3)15(19)13(12)14(18)11-7-5-4-6-8-11/h11-14,18H,4-10H2,1-3H3/t12-,13+,14-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.409 g/mol  logS: -3.93166  SlogP: 3.569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15537  Sterimol/B1: 2.73543  Sterimol/B2: 4.03208  Sterimol/B3: 4.14864
  Sterimol/B4: 5.23265  Sterimol/L: 13.2503 
 
 Surface and Volume Properties
  Accessible surface: 477.143  Positive charged surface: 348.998  Negative charged surface: 128.146  Volume: 281.25
  Hydrophobic surface: 386.539  Hydrophilic surface: 90.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.