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MMsINC code: MMs00453250

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₃

SMILES:

Clc1ccc(cc1)CCNC(=O)NC(Cc1ccccc1)C(O)=O

InChI:

InChI=1/C18H19ClN2O3/c19-15-8-6-13(7-9-15)10-11-20-18(24)21-16(17(22)23)12-14-4-2-1-3-5-14/h1-9,16H,10-12H2,(H,22,23)(H2,20,21,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7591 kcal/mol

Physical Properties
Molecular Weight: 346.814 g/mol	logS: -3.9932	SlogP: 2.87754	Reactive groups: 1

Topological Properties
Globularity: 0.0611618	Sterimol/B1: 2.55919	Sterimol/B2: 3.39737	Sterimol/B3: 3.62954
Sterimol/B4: 9.24163	Sterimol/L: 17.218

Surface and Volume Properties
Accessible surface: 624.699	Positive charged surface: 331.275	Negative charged surface: 293.424	Volume: 324.25
Hydrophobic surface: 488.877	Hydrophilic surface: 135.822

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00453251
AURORAFEINCHEMIE-ZINC02414471