MMsINC Database Search


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MMsINC code: MMs00547566

Type: Neutral
Formula: C₁₆H₁₀ClNO₃

SMILES:

Clc1ccc(cc1)-c1cc2n(C=CC=C2)c1C(=O)C(O)=O

InChI:

InChI=1/C16H10ClNO3/c17-11-6-4-10(5-7-11)13-9-12-3-1-2-8-18(12)14(13)15(19)16(20)21/h1-9H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1932 kcal/mol

Physical Properties
Molecular Weight: 299.713 g/mol	logS: -4.39016	SlogP: 3.5733	Reactive groups: 0

Topological Properties
Globularity: 0.0935866	Sterimol/B1: 3.2761	Sterimol/B2: 3.35861	Sterimol/B3: 3.7232
Sterimol/B4: 6.95286	Sterimol/L: 15.0194

Surface and Volume Properties
Accessible surface: 495.456	Positive charged surface: 207.762	Negative charged surface: 287.693	Volume: 261.75
Hydrophobic surface: 378.905	Hydrophilic surface: 116.551

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00547567
CHEMBLOCK-ZINC04342660