MMsINC Database Search


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MMsINC code: MMs00500026

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2157 kcal/mol

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

Topological Properties
Globularity: 0.119938	Sterimol/B1: 2.90275	Sterimol/B2: 5.17543	Sterimol/B3: 5.50828
Sterimol/B4: 6.93388	Sterimol/L: 16.1738

Surface and Volume Properties
Accessible surface: 583.025	Positive charged surface: 315.833	Negative charged surface: 267.192	Volume: 301.625
Hydrophobic surface: 456.133	Hydrophilic surface: 126.892

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

MMs00500027
CHEMBLOCK-ZINC00117229