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NCID-ZINC01697407

 MMsINC code: MMs02327973
Type: Neutral
Formula: C17H22O3
SMILES:   Oc1ccccc1C(OC(CCC=C(C)C)(C=C)C)=O
InChI:   InChI=1/C17H22O3/c1-5-17(4,12-8-9-13(2)3)20-16(19)14-10-6-7-11-15(14)18/h5-7,9-11,18H,1,8,12H2,2-4H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.36 g/mol  logS: -4.09572  SlogP: 4.2401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0956375  Sterimol/B1: 3.08118  Sterimol/B2: 3.77125  Sterimol/B3: 4.50727
  Sterimol/B4: 7.31554  Sterimol/L: 15.1619 
 
 Surface and Volume Properties
  Accessible surface: 535.19  Positive charged surface: 339.281  Negative charged surface: 195.909  Volume: 287.375
  Hydrophobic surface: 427.997  Hydrophilic surface: 107.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.