MMsINC Database Search


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MMsINC code: MMs01733942

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)=31.2518 kcal/mol

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

Topological Properties
Globularity: 0.0196746	Sterimol/B1: 2.0912	Sterimol/B2: 2.44965	Sterimol/B3: 2.71871
Sterimol/B4: 6.32038	Sterimol/L: 13.2236

Surface and Volume Properties
Accessible surface: 410.468	Positive charged surface: 202.881	Negative charged surface: 207.587	Volume: 195
Hydrophobic surface: 309.409	Hydrophilic surface: 101.059

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:

MMs01733941
IBS-ZINC00262303