MMsINC Database Search


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MMsINC code: MMs00563184

Type: Ionized
Formula: C₂₀H₁₅ClNO₂-

SMILES:

Clc1ccc(cc1)C(Nc1ccccc1C(=O)[O-])c1ccccc1

InChI:

InChI=1/C20H16ClNO2/c21-16-12-10-15(11-13-16)19(14-6-2-1-3-7-14)22-18-9-5-4-8-17(18)20(23)24/h1-13,19,22H,(H,23,24)/p-1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6243 kcal/mol

Physical Properties
Molecular Weight: 336.798 g/mol	logS: -5.68128	SlogP: 4.0005	Reactive groups: 0

Topological Properties
Globularity: 0.239597	Sterimol/B1: 2.50145	Sterimol/B2: 3.25317	Sterimol/B3: 4.90619
Sterimol/B4: 9.263	Sterimol/L: 14.9512

Surface and Volume Properties
Accessible surface: 572.827	Positive charged surface: 260.755	Negative charged surface: 312.072	Volume: 320.75
Hydrophobic surface: 499.341	Hydrophilic surface: 73.486

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00563183
CHEMBLOCK-ZINC04622563