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PUBCHEM-ZINC06487058

 MMsINC code: MMs03761874
Type: Neutral
Formula: C19H28O3
SMILES:   OC(=O)C(Cc1ccccc1)C\C(=C/CCC(CCO)C)\C
InChI:   InChI=1/C19H28O3/c1-15(11-12-20)7-6-8-16(2)13-18(19(21)22)14-17-9-4-3-5-10-17/h3-5,8-10,15,18,20H,6-7,11-14H2,1-2H3,(H,21,22)/b16-8-/t15-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.9433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.43 g/mol  logS: -3.94408  SlogP: 4.06497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11388  Sterimol/B1: 2.66828  Sterimol/B2: 4.69436  Sterimol/B3: 5.69149
  Sterimol/B4: 6.81317  Sterimol/L: 13.8413 
 
 Surface and Volume Properties
  Accessible surface: 579.683  Positive charged surface: 383.636  Negative charged surface: 196.046  Volume: 325.875
  Hydrophobic surface: 437.747  Hydrophilic surface: 141.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03761875
PUBCHEM-ZINC06487058