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PUBCHEM-ZINC05827970

 MMsINC code: MMs03403557
Type: Ionized
Formula: C18H15O3-
SMILES:   OC(\C=C\C=C\C#CC#CC#CC#C)CCCCC(=O)[O-]
InChI:   InChI=1/C18H16O3/c1-2-3-4-5-6-7-8-9-10-11-14-17(19)15-12-13-16-18(20)21/h1,9-11,14,17,19H,12-13,15-16H2,(H,20,21)/p-1/b10-9+,14-11+/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.56311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.315 g/mol  logS: -5.47343  SlogP: 0.413432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194252  Sterimol/B1: 3.26249  Sterimol/B2: 3.28269  Sterimol/B3: 3.72573
  Sterimol/B4: 5.23391  Sterimol/L: 25.9424 
 
 Surface and Volume Properties
  Accessible surface: 661.672  Positive charged surface: 253.081  Negative charged surface: 238.52  Volume: 301.875
  Hydrophobic surface: 513.396  Hydrophilic surface: 148.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs03403556
PUBCHEM-ZINC05827970