MMsINC Database Search


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MMsINC code: MMs02890157

Type: Ionized
Formula: C₁₁H₁₁O₂-

SMILES:

O=C([O-])\C=C\c1cccc(C)c1C

InChI:

InChI=1/C11H12O2/c1-8-4-3-5-10(9(8)2)6-7-11(12)13/h3-7H,1-2H3,(H,12,13)/p-1/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8904 kcal/mol

Physical Properties
Molecular Weight: 175.207 g/mol	logS: -3.06839	SlogP: 1.06654	Reactive groups: 0

Topological Properties
Globularity: 0.0505556	Sterimol/B1: 2.54403	Sterimol/B2: 2.82294	Sterimol/B3: 3.18308
Sterimol/B4: 5.65175	Sterimol/L: 12.5233

Surface and Volume Properties
Accessible surface: 383.488	Positive charged surface: 200.547	Negative charged surface: 182.941	Volume: 183.375
Hydrophobic surface: 275.934	Hydrophilic surface: 107.554

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:

MMs02890156
PUBCHEM-ZINC02504957