MMsINC Database Search


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MMsINC code: MMs01073718

Type: Neutral
Formula: C₁₇H₁₆ClNO₄

SMILES:

Clc1ccccc1C(=O)NC(CC(O)=O)c1ccc(OC)cc1

InChI:

InChI=1/C17H16ClNO4/c1-23-12-8-6-11(7-9-12)15(10-16(20)21)19-17(22)13-4-2-3-5-14(13)18/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)=68.8656 kcal/mol

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

Topological Properties
Globularity: 0.0741322	Sterimol/B1: 2.19345	Sterimol/B2: 3.47967	Sterimol/B3: 3.65105
Sterimol/B4: 8.81252	Sterimol/L: 15.7343

Surface and Volume Properties
Accessible surface: 563.238	Positive charged surface: 316.035	Negative charged surface: 247.203	Volume: 300.25
Hydrophobic surface: 447.676	Hydrophilic surface: 115.562

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

MMs01073719
CHEMSTAR-ZINC00203409