MMsINC Database Search


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MMsINC code: MMs03069038

Type: Ionized
Formula: C₂₂H₁₅ClNO₃-

SMILES:

Clc1cc(OCc2ccccc2)ccc1-c1cn2c(C=CC=C2)c1C(=O)[O-]

InChI:

InChI=1/C22H16ClNO3/c23-19-12-16(27-14-15-6-2-1-3-7-15)9-10-17(19)18-13-24-11-5-4-8-20(24)21(18)22(25)26/h1-13H,14H2,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0165 kcal/mol

Physical Properties
Molecular Weight: 376.819 g/mol	logS: -5.98462	SlogP: 4.5149	Reactive groups: 0

Topological Properties
Globularity: 0.0374366	Sterimol/B1: 3.15161	Sterimol/B2: 4.47326	Sterimol/B3: 4.5538
Sterimol/B4: 5.3264	Sterimol/L: 19.8238

Surface and Volume Properties
Accessible surface: 628.228	Positive charged surface: 295.626	Negative charged surface: 332.602	Volume: 347.25
Hydrophobic surface: 538.675	Hydrophilic surface: 89.553

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:

MMs03069037
PUBCHEM-ZINC03748572