MMsINC Database Search


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MMsINC code: MMs00538352

Type: Neutral
Formula: C₁₇H₁₆ClNO₄

SMILES:

Clc1ccc(cc1)C(NC(=O)COc1ccccc1)CC(O)=O

InChI:

InChI=1/C17H16ClNO4/c18-13-8-6-12(7-9-13)15(10-17(21)22)19-16(20)11-23-14-4-2-1-3-5-14/h1-9,15H,10-11H2,(H,19,20)(H,21,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0179 kcal/mol

Physical Properties
Molecular Weight: 333.771 g/mol	logS: -3.98778	SlogP: 3.1465	Reactive groups: 0

Topological Properties
Globularity: 0.0938773	Sterimol/B1: 3.50532	Sterimol/B2: 4.09196	Sterimol/B3: 6.37147
Sterimol/B4: 6.82218	Sterimol/L: 15.3916

Surface and Volume Properties
Accessible surface: 581.329	Positive charged surface: 300.219	Negative charged surface: 281.11	Volume: 303.375
Hydrophobic surface: 450.149	Hydrophilic surface: 131.18

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

MMs00538353
CHEMBLOCK-ZINC03622881