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MMsINC code: MMs03028563

Type: Neutral
Formula: C₂₂H₁₈ClNO₃

SMILES:

Clc1ccc(cc1)C(=O)CC(Nc1ccc(cc1)C(O)=O)c1ccccc1

InChI:

InChI=1/C22H18ClNO3/c23-18-10-6-16(7-11-18)21(25)14-20(15-4-2-1-3-5-15)24-19-12-8-17(9-13-19)22(26)27/h1-13,20,24H,14H2,(H,26,27)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.722 kcal/mol

Physical Properties
Molecular Weight: 379.843 g/mol	logS: -5.6341	SlogP: 5.5599	Reactive groups: 0

Topological Properties
Globularity: 0.0949807	Sterimol/B1: 2.48919	Sterimol/B2: 3.79133	Sterimol/B3: 3.85407
Sterimol/B4: 9.70072	Sterimol/L: 18.4116

Surface and Volume Properties
Accessible surface: 648.449	Positive charged surface: 317.78	Negative charged surface: 330.669	Volume: 357.5
Hydrophobic surface: 521.655	Hydrophilic surface: 126.794

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03028564
PUBCHEM-ZINC03633779