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CHEMBLOCK-ZINC03626953

MMsINC code: MMs00539005

Type: Ionized
Formula: C₁₉H₁₉ClNO₄-

SMILES:

Clc1ccc(cc1)C(NC(=O)COc1ccc(cc1)CC)CC(=O)[O-]

InChI:

InChI=1/C19H20ClNO4/c1-2-13-3-9-16(10-4-13)25-12-18(22)21-17(11-19(23)24)14-5-7-15(20)8-6-14/h3-10,17H,2,11-12H2,1H3,(H,21,22)(H,23,24)/p-1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5131 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 360.817 g/mol	logS: -5.23737	SlogP: 2.37417	Reactive groups: 0

Topological Properties
Globularity: 0.0544913	Sterimol/B1: 2.83128	Sterimol/B2: 4.52041	Sterimol/B3: 5.64563
Sterimol/B4: 6.94629	Sterimol/L: 17.8617

Surface and Volume Properties
Accessible surface: 641.786	Positive charged surface: 336.553	Negative charged surface: 305.233	Volume: 337.25
Hydrophobic surface: 494.1	Hydrophilic surface: 147.686

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00539004
CHEMBLOCK-ZINC03626953