MMsINC Database Search


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MMsINC code: MMs00097866

Type: Neutral
Formula: C₁₇H₁₂ClNO₃

SMILES:

Clc1cc2nc(cc(c2cc1)C(O)=O)-c1ccc(OC)cc1

InChI:

InChI=1/C17H12ClNO3/c1-22-12-5-2-10(3-6-12)15-9-14(17(20)21)13-7-4-11(18)8-16(13)19-15/h2-9H,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2542 kcal/mol

Physical Properties
Molecular Weight: 313.74 g/mol	logS: -5.12267	SlogP: 4.262	Reactive groups: 0

Topological Properties
Globularity: 0.00326617	Sterimol/B1: 2.37133	Sterimol/B2: 2.37881	Sterimol/B3: 5.70413
Sterimol/B4: 5.81076	Sterimol/L: 16.3643

Surface and Volume Properties
Accessible surface: 531.857	Positive charged surface: 276.148	Negative charged surface: 244.33	Volume: 279
Hydrophobic surface: 413.224	Hydrophilic surface: 118.633

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00097867
ASINEX-ZINC00243536