MMsINC Database Search


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MMsINC code: MMs00490393

Type: Neutral
Formula: C₁₆H₁₄ClNO₄

SMILES:

Clc1ccccc1OCC(=O)Nc1ccc(cc1C(O)=O)C

InChI:

InChI=1/C16H14ClNO4/c1-10-6-7-13(11(8-10)16(20)21)18-15(19)9-22-14-5-3-2-4-12(14)17/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)=89.4995 kcal/mol

Physical Properties
Molecular Weight: 319.744 g/mol	logS: -4.6093	SlogP: 3.36412	Reactive groups: 0

Topological Properties
Globularity: 0.0160926	Sterimol/B1: 2.90675	Sterimol/B2: 2.93968	Sterimol/B3: 3.7854
Sterimol/B4: 6.76355	Sterimol/L: 17.4286

Surface and Volume Properties
Accessible surface: 559.395	Positive charged surface: 296.753	Negative charged surface: 262.642	Volume: 285.25
Hydrophobic surface: 434.835	Hydrophilic surface: 124.56

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00490394
CHEMBLOCK-ZINC00053675