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PUBCHEM-ZINC05157374

 MMsINC code: MMs03213832
Type: Ionized
Formula: C15H15O2-
SMILES:   O=C([O-])\C=C/C=C\C=C/C=C\C=C\C=C\C=C
InChI:   InChI=1/C15H16O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H,1H2,(H,16,17)/p-1/b4-3+,6-5+,8-7-,10-9-,12-11-,14-13-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.283 g/mol  logS: -7.13938  SlogP: 2.2595  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.86698e-07  Sterimol/B1: 2.09702  Sterimol/B2: 2.09867  Sterimol/B3: 2.99561
  Sterimol/B4: 4.45051  Sterimol/L: 21.1911 
 
 Surface and Volume Properties
  Accessible surface: 539.243  Positive charged surface: 232.647  Negative charged surface: 306.596  Volume: 252.875
  Hydrophobic surface: 392.696  Hydrophilic surface: 146.547
 
 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:


MMs03213831
PUBCHEM-ZINC05157374