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MMsINC code: MMs00500024

Type: Neutral
Formula: C₁₇H₁₆ClNO₄

SMILES:

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

InChI:

InChI=1/C17H16ClNO4/c1-23-14-8-4-12(5-9-14)17(22)19-15(10-16(20)21)11-2-6-13(18)7-3-11/h2-9,15H,10H2,1H3,(H,19,22)(H,20,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.963 kcal/mol

Physical Properties
Molecular Weight: 333.771 g/mol	logS: -3.96134	SlogP: 3.3899	Reactive groups: 0

Topological Properties
Globularity: 0.128861	Sterimol/B1: 2.81052	Sterimol/B2: 5.29894	Sterimol/B3: 5.92156
Sterimol/B4: 6.93228	Sterimol/L: 15.5083

Surface and Volume Properties
Accessible surface: 579.031	Positive charged surface: 311.075	Negative charged surface: 267.956	Volume: 301
Hydrophobic surface: 452.245	Hydrophilic surface: 126.786

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

MMs00500025
CHEMBLOCK-ZINC00117225