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PUBCHEM-ZINC04528886

 MMsINC code: MMs03128858
Type: Neutral
Formula: C17H22O3
SMILES:   O(C(C)C)c1ccc(cc1)C1C\C(\CCC1)=C/C(O)=O
InChI:   InChI=1/C17H22O3/c1-12(2)20-16-8-6-14(7-9-16)15-5-3-4-13(10-15)11-17(18)19/h6-9,11-12,15H,3-5,10H2,1-2H3,(H,18,19)/b13-11+/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.36 g/mol  logS: -4.39399  SlogP: 4.1424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064224  Sterimol/B1: 2.38526  Sterimol/B2: 3.71053  Sterimol/B3: 4.66374
  Sterimol/B4: 5.12096  Sterimol/L: 17.2675 
 
 Surface and Volume Properties
  Accessible surface: 541.4  Positive charged surface: 358.387  Negative charged surface: 183.012  Volume: 281.125
  Hydrophobic surface: 398.597  Hydrophilic surface: 142.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03128859
PUBCHEM-ZINC04528886