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MMsINC code: MMs03521865

Type: Neutral
Formula: C₁₈H₁₄ClNO₄

SMILES:

Clc1ccc(cc1)C(=O)n1c2c(cc(O)cc2)c(CC(O)=O)c1C

InChI:

InChI=1/C18H14ClNO4/c1-10-14(9-17(22)23)15-8-13(21)6-7-16(15)20(10)18(24)11-2-4-12(19)5-3-11/h2-8,21H,9H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1772 kcal/mol

Physical Properties
Molecular Weight: 343.766 g/mol	logS: -4.4406	SlogP: 3.62429	Reactive groups: 0

Topological Properties
Globularity: 0.129415	Sterimol/B1: 2.19184	Sterimol/B2: 3.92894	Sterimol/B3: 4.54085
Sterimol/B4: 8.46519	Sterimol/L: 14.9939

Surface and Volume Properties
Accessible surface: 561.751	Positive charged surface: 269	Negative charged surface: 289.992	Volume: 304.25
Hydrophobic surface: 392.99	Hydrophilic surface: 168.761

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

MMs03521866
PUBCHEM-ZINC06068955