MMsINC Database Search


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MMsINC code: MMs00681237

Type: Neutral
Formula: C₁₆H₁₄ClNO₅

SMILES:

Clc1cc(NC(=O)COc2ccc(OC)cc2)c(cc1)C(O)=O

InChI:

InChI=1/C16H14ClNO5/c1-22-11-3-5-12(6-4-11)23-9-15(19)18-14-8-10(17)2-7-13(14)16(20)21/h2-8H,9H2,1H3,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7564 kcal/mol

Physical Properties
Molecular Weight: 335.743 g/mol	logS: -4.18576	SlogP: 3.0643	Reactive groups: 0

Topological Properties
Globularity: 0.0133965	Sterimol/B1: 2.50516	Sterimol/B2: 2.93033	Sterimol/B3: 4.23058
Sterimol/B4: 6.66367	Sterimol/L: 18.1586

Surface and Volume Properties
Accessible surface: 574.293	Positive charged surface: 326.578	Negative charged surface: 247.715	Volume: 291.375
Hydrophobic surface: 432.003	Hydrophilic surface: 142.29

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs00681238
CHEMBRIDGE-ZINC01178430