MMsINC Database Search


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MMsINC code: MMs02556315

Type: Ionized
Formula: C₂₂H₁₅ClNO₃-

SMILES:

Clc1cc(ccc1)-c1oc(cc1)-c1nc2c(cc(cc2)CC)c(c1)C(=O)[O-]

InChI:

InChI=1/C22H16ClNO3/c1-2-13-6-7-18-16(10-13)17(22(25)26)12-19(24-18)21-9-8-20(27-21)14-4-3-5-15(23)11-14/h3-12H,2H2,1H3,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3363 kcal/mol

Physical Properties
Molecular Weight: 376.819 g/mol	logS: -8.28451	SlogP: 4.74107	Reactive groups: 0

Topological Properties
Globularity: 0.012443	Sterimol/B1: 2.09356	Sterimol/B2: 3.98789	Sterimol/B3: 4.854
Sterimol/B4: 5.2727	Sterimol/L: 20.2406

Surface and Volume Properties
Accessible surface: 627.595	Positive charged surface: 292.283	Negative charged surface: 330.415	Volume: 348
Hydrophobic surface: 502.937	Hydrophilic surface: 124.658

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:

MMs02556314
OTAVA-ZINC00934744