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MDPI-ZINC02018938

 MMsINC code: MMs02176205
Type: Neutral
Formula: C17H20O
SMILES:   O=C1/C(/C2CCC1(C)C2(C)C)=C/c1ccccc1
InChI:   InChI=1/C17H20O/c1-16(2)14-9-10-17(16,3)15(18)13(14)11-12-7-5-4-6-8-12/h4-8,11,14H,9-10H2,1-3H3/b13-11+/t14-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.346 g/mol  logS: -4.16681  SlogP: 4.0952  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.168626  Sterimol/B1: 2.45425  Sterimol/B2: 3.06563  Sterimol/B3: 5.2208
  Sterimol/B4: 5.82626  Sterimol/L: 13.0648 
 
 Surface and Volume Properties
  Accessible surface: 452.993  Positive charged surface: 275.578  Negative charged surface: 177.414  Volume: 256.125
  Hydrophobic surface: 372.313  Hydrophilic surface: 80.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.