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MMsINC code: MMs00539010

Type: Neutral
Formula: C₁₈H₁₈ClNO₄

SMILES:

Clc1ccc(cc1)C(NC(=O)COc1ccccc1C)CC(O)=O

InChI:

InChI=1/C18H18ClNO4/c1-12-4-2-3-5-16(12)24-11-17(21)20-15(10-18(22)23)13-6-8-14(19)9-7-13/h2-9,15H,10-11H2,1H3,(H,20,21)(H,22,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1387 kcal/mol

Physical Properties
Molecular Weight: 347.798 g/mol	logS: -4.14825	SlogP: 3.45492	Reactive groups: 0

Topological Properties
Globularity: 0.114041	Sterimol/B1: 2.15885	Sterimol/B2: 4.80307	Sterimol/B3: 6.07484
Sterimol/B4: 8.02633	Sterimol/L: 15.8279

Surface and Volume Properties
Accessible surface: 612.079	Positive charged surface: 327.451	Negative charged surface: 284.628	Volume: 319.75
Hydrophobic surface: 488.531	Hydrophilic surface: 123.548

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00539011
CHEMBLOCK-ZINC03626959