MMsINC Database Search


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MMsINC code: MMs00061793

Type: Neutral
Formula: C₁₇H₁₆ClNO₄

SMILES:

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

InChI:

InChI=1/C17H16ClNO4/c1-23-14-8-4-11(5-9-14)15(10-16(20)21)19-17(22)12-2-6-13(18)7-3-12/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)=60.0546 kcal/mol

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

Topological Properties
Globularity: 0.0717882	Sterimol/B1: 2.17736	Sterimol/B2: 3.42044	Sterimol/B3: 3.67388
Sterimol/B4: 8.87909	Sterimol/L: 16.4515

Surface and Volume Properties
Accessible surface: 567.862	Positive charged surface: 306.001	Negative charged surface: 261.861	Volume: 300
Hydrophobic surface: 443.257	Hydrophilic surface: 124.605

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

MMs00061794
ASINEX-ZINC00037021