MMsINC Database Search


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MMsINC code: MMs00522910

Type: Neutral
Formula: C₁₄H₁₀ClNO₄

SMILES:

Clc1ccc(cc1)C(=O)Nc1cccc(C(O)=O)c1O

InChI:

InChI=1/C14H10ClNO4/c15-9-6-4-8(5-7-9)13(18)16-11-3-1-2-10(12(11)17)14(19)20/h1-7,17H,(H,16,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6243 kcal/mol

Physical Properties
Molecular Weight: 291.69 g/mol	logS: -3.69661	SlogP: 2.9961	Reactive groups: 0

Topological Properties
Globularity: 0.0182599	Sterimol/B1: 2.1823	Sterimol/B2: 2.52796	Sterimol/B3: 3.0002
Sterimol/B4: 6.18895	Sterimol/L: 16.6886

Surface and Volume Properties
Accessible surface: 486.084	Positive charged surface: 234.974	Negative charged surface: 251.11	Volume: 247.75
Hydrophobic surface: 326.431	Hydrophilic surface: 159.653

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00522911
CHEMBLOCK-ZINC01429482