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MMsINC code: MMs03154581

Type: Neutral
Formula: C₁₆H₁₄ClNO₅

SMILES:

Clc1cc(NC(=O)COc2ccc(OC)cc2)ccc1C(O)=O

InChI:

InChI=1/C16H14ClNO5/c1-22-11-3-5-12(6-4-11)23-9-15(19)18-10-2-7-13(16(20)21)14(17)8-10/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)=96.5994 kcal/mol

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

Topological Properties
Globularity: 0.0108719	Sterimol/B1: 2.8348	Sterimol/B2: 2.93105	Sterimol/B3: 3.06481
Sterimol/B4: 5.5085	Sterimol/L: 20.3402

Surface and Volume Properties
Accessible surface: 579.056	Positive charged surface: 338.026	Negative charged surface: 241.03	Volume: 290.5
Hydrophobic surface: 425.116	Hydrophilic surface: 153.94

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

MMs03154582
PUBCHEM-ZINC04679874