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MMsINC code: MMs00091676

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₃

SMILES:

Clc1ccc(cc1)C(=O)NC(CC(O)=O)c1ccc(N(C)C)cc1

InChI:

InChI=1/C18H19ClN2O3/c1-21(2)15-9-5-12(6-10-15)16(11-17(22)23)20-18(24)13-3-7-14(19)8-4-13/h3-10,16H,11H2,1-2H3,(H,20,24)(H,22,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8017 kcal/mol

Physical Properties
Molecular Weight: 346.814 g/mol	logS: -3.83837	SlogP: 3.4473	Reactive groups: 0

Topological Properties
Globularity: 0.0704963	Sterimol/B1: 2.38513	Sterimol/B2: 4.26688	Sterimol/B3: 4.63924
Sterimol/B4: 7.19305	Sterimol/L: 17.0707

Surface and Volume Properties
Accessible surface: 594.49	Positive charged surface: 349.475	Negative charged surface: 245.015	Volume: 324
Hydrophobic surface: 479.72	Hydrophilic surface: 114.77

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00091677
ASINEX-ZINC00203443