MMsINC Database Search


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MMsINC code: MMs00824999

Type: Ionized
Formula: C₁₂H₁₁O₂-

SMILES:

O=C([O-])\C=C(/C=C/c1ccccc1)\C

InChI:

InChI=1/C12H12O2/c1-10(9-12(13)14)7-8-11-5-3-2-4-6-11/h2-9H,1H3,(H,13,14)/p-1/b8-7+,10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7569 kcal/mol

Physical Properties
Molecular Weight: 187.218 g/mol	logS: -3.58367	SlogP: 1.396	Reactive groups: 0

Topological Properties
Globularity: 0.0342997	Sterimol/B1: 2.2399	Sterimol/B2: 2.53912	Sterimol/B3: 3.4721
Sterimol/B4: 5.20359	Sterimol/L: 13.933

Surface and Volume Properties
Accessible surface: 412.056	Positive charged surface: 205.425	Negative charged surface: 206.631	Volume: 195.25
Hydrophobic surface: 310.813	Hydrophilic surface: 101.243

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:

MMs00824998
CHEMBRIDGE-ZINC05005152