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PUBCHEM-ZINC01533168

 MMsINC code: MMs02813810
Type: Ionized
Formula: C20H21O2-
SMILES:   O=C([O-])c1ccc(cc1)C#C\C=C\C=1C(CCCC=1C)(C)C
InChI:   InChI=1/C20H22O2/c1-15-7-6-14-20(2,3)18(15)9-5-4-8-16-10-12-17(13-11-16)19(21)22/h5,9-13H,6-7,14H2,1-3H3,(H,21,22)/p-1/b9-5+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.8539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.386 g/mol  logS: -7.09552  SlogP: 3.48441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576791  Sterimol/B1: 2.23519  Sterimol/B2: 2.3508  Sterimol/B3: 4.73368
  Sterimol/B4: 7.32404  Sterimol/L: 18.5224 
 
 Surface and Volume Properties
  Accessible surface: 583.923  Positive charged surface: 344.295  Negative charged surface: 239.628  Volume: 313.125
  Hydrophobic surface: 464.294  Hydrophilic surface: 119.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs02813809
PUBCHEM-ZINC01533168