MMsINC Database Search


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MMsINC code: MMs03072403

Type: Ionized
Formula: C₁₅H₁₅ClNO₂-

SMILES:

Clc1cc(c2nc(cc(c2c1)C(=O)[O-])C(C)(C)C)C

InChI:

InChI=1/C15H16ClNO2/c1-8-5-9(16)6-10-11(14(18)19)7-12(15(2,3)4)17-13(8)10/h5-7H,1-4H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3103 kcal/mol

Physical Properties
Molecular Weight: 276.743 g/mol	logS: -4.01673	SlogP: 2.85762	Reactive groups: 0

Topological Properties
Globularity: 0.0914504	Sterimol/B1: 2.1663	Sterimol/B2: 3.65156	Sterimol/B3: 3.6634
Sterimol/B4: 8.8398	Sterimol/L: 13.4433

Surface and Volume Properties
Accessible surface: 480.374	Positive charged surface: 233.418	Negative charged surface: 241.937	Volume: 260.5
Hydrophobic surface: 345.685	Hydrophilic surface: 134.689

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs03072402
PUBCHEM-ZINC03757861