MMsINC Database Search


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MMsINC code: MMs01318178

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)=76.443 kcal/mol

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

Topological Properties
Globularity: 0.0235472	Sterimol/B1: 2.10751	Sterimol/B2: 2.75345	Sterimol/B3: 3.402
Sterimol/B4: 5.79052	Sterimol/L: 15.9904

Surface and Volume Properties
Accessible surface: 499.359	Positive charged surface: 241.967	Negative charged surface: 257.393	Volume: 260.5
Hydrophobic surface: 342.9	Hydrophilic surface: 156.459

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

search links for this molecule:

Parent related molecule:

MMs01318177
ENAMINE-ZINC03229375