MMsINC Database Search


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MMsINC code: MMs02411624

Type: Neutral
Formula: C₁₆H₁₀ClNO₃

SMILES:

Clc1cc2NC(=C(C(O)=O)C(=O)c2cc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.877 kcal/mol

Physical Properties
Molecular Weight: 299.713 g/mol	logS: -4.71408	SlogP: 3.4441	Reactive groups: 1

Topological Properties
Globularity: 0.0674925	Sterimol/B1: 3.32108	Sterimol/B2: 3.61645	Sterimol/B3: 3.78131
Sterimol/B4: 6.68914	Sterimol/L: 14.3082

Surface and Volume Properties
Accessible surface: 489.648	Positive charged surface: 245.531	Negative charged surface: 244.117	Volume: 259.5
Hydrophobic surface: 367.135	Hydrophilic surface: 122.513

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02411625
NCID-ZINC04878488