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MMsINC code: MMs00539008

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9464 kcal/mol

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

Topological Properties
Globularity: 0.122942	Sterimol/B1: 2.32645	Sterimol/B2: 5.35424	Sterimol/B3: 6.17957
Sterimol/B4: 7.71678	Sterimol/L: 15.1747

Surface and Volume Properties
Accessible surface: 609.411	Positive charged surface: 326.26	Negative charged surface: 283.151	Volume: 319.5
Hydrophobic surface: 484.918	Hydrophilic surface: 124.493

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

MMs00539009
CHEMBLOCK-ZINC03626957