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CHEMBLOCK-ZINC03626594

MMsINC code: MMs00538890

Type: Ionized
Formula: C₂₀H₂₁ClNO₄-

SMILES:

Clc1ccc(cc1)C(NC(=O)COc1ccccc1C(C)C)CC(=O)[O-]

InChI:

InChI=1/C20H22ClNO4/c1-13(2)16-5-3-4-6-18(16)26-12-19(23)22-17(11-20(24)25)14-7-9-15(21)10-8-14/h3-10,13,17H,11-12H2,1-2H3,(H,22,23)(H,24,25)/p-1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4247 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 374.844 g/mol	logS: -5.43914	SlogP: 2.9352	Reactive groups: 0

Topological Properties
Globularity: 0.0887417	Sterimol/B1: 2.21368	Sterimol/B2: 4.68602	Sterimol/B3: 6.23331
Sterimol/B4: 7.57225	Sterimol/L: 15.2345

Surface and Volume Properties
Accessible surface: 655.741	Positive charged surface: 353.922	Negative charged surface: 301.818	Volume: 353.125
Hydrophobic surface: 502.918	Hydrophilic surface: 152.823

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:

MMs00538889
CHEMBLOCK-ZINC03626594