MMsINC Database Search


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MMsINC code: MMs03069945

Type: Ionized
Formula: C₁₂H₁₅O₂-

SMILES:

O=C([O-])Cc1ccc(cc1)C(CC)C

InChI:

InChI=1/C12H16O2/c1-3-9(2)11-6-4-10(5-7-11)8-12(13)14/h4-7,9H,3,8H2,1-2H3,(H,13,14)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4414 kcal/mol

Physical Properties
Molecular Weight: 191.25 g/mol	logS: -3.69578	SlogP: 1.49247	Reactive groups: 0

Topological Properties
Globularity: 0.133062	Sterimol/B1: 2.8103	Sterimol/B2: 3.0084	Sterimol/B3: 4.2651
Sterimol/B4: 4.41788	Sterimol/L: 12.6272

Surface and Volume Properties
Accessible surface: 420.716	Positive charged surface: 249.996	Negative charged surface: 170.72	Volume: 205
Hydrophobic surface: 295.457	Hydrophilic surface: 125.259

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs03069944
PUBCHEM-ZINC03750719