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NCID-ZINC01758705

 MMsINC code: MMs02366102
Type: Neutral
Formula: C17H24O
SMILES:   O=C(C)c1cc2c(cc1)C(CC(C)C2(C)C)(C)C
InChI:   InChI=1/C17H24O/c1-11-10-16(3,4)14-8-7-13(12(2)18)9-15(14)17(11,5)6/h7-9,11H,10H2,1-6H3/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.2 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.378 g/mol  logS: -6.14949  SlogP: 4.4842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143111  Sterimol/B1: 3.28693  Sterimol/B2: 3.405  Sterimol/B3: 3.77842
  Sterimol/B4: 6.29976  Sterimol/L: 13.1597 
 
 Surface and Volume Properties
  Accessible surface: 465.792  Positive charged surface: 292.413  Negative charged surface: 173.379  Volume: 269.75
  Hydrophobic surface: 336.869  Hydrophilic surface: 128.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.