MMsINC Database Search


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MMsINC code: MMs01318176

Type: Tautomer
Formula: C₁₆H₁₀ClNO₃

SMILES:

Clc1cc\2c(NC(=O)/C/2=C/c2ccc(cc2)C(O)=O)cc1

InChI:

InChI=1/C16H10ClNO3/c17-11-5-6-14-12(8-11)13(15(19)18-14)7-9-1-3-10(4-2-9)16(20)21/h1-8H,(H,18,19)(H,20,21)/b13-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2338 kcal/mol

Physical Properties
Molecular Weight: 299.713 g/mol	logS: -4.69637	SlogP: 3.5309	Reactive groups: 0

Topological Properties
Globularity: 0.0567351	Sterimol/B1: 2.17673	Sterimol/B2: 3.02366	Sterimol/B3: 3.81746
Sterimol/B4: 7.53164	Sterimol/L: 13.3729

Surface and Volume Properties
Accessible surface: 484.857	Positive charged surface: 232.672	Negative charged surface: 252.185	Volume: 260.875
Hydrophobic surface: 308.401	Hydrophilic surface: 176.456

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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Parent related molecule:

MMs01318175
ENAMINE-ZINC03229374