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PUBCHEM-ZINC06487060

 MMsINC code: MMs03761876
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)=58.1664 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: 0.082973  Sterimol/B1: 2.07496  Sterimol/B2: 4.67367  Sterimol/B3: 5.24012
  Sterimol/B4: 6.98969  Sterimol/L: 16.6191 
 
 Surface and Volume Properties
  Accessible surface: 600.727  Positive charged surface: 402.115  Negative charged surface: 198.613  Volume: 326.5
  Hydrophobic surface: 455.685  Hydrophilic surface: 145.042
 
 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


MMs03761877
PUBCHEM-ZINC06487060