MMsINC Database Search


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MMsINC code: MMs02331689

Type: Neutral
Formula: C₁₃H₁₀ClNO₃

SMILES:

Clc1cc(Nc2ccc(O)cc2)c(cc1)C(O)=O

InChI:

InChI=1/C13H10ClNO3/c14-8-1-6-11(13(17)18)12(7-8)15-9-2-4-10(16)5-3-9/h1-7,15-16H,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.062 kcal/mol

Physical Properties
Molecular Weight: 263.68 g/mol	logS: -3.34694	SlogP: 3.4874	Reactive groups: 0

Topological Properties
Globularity: 0.171799	Sterimol/B1: 2.49891	Sterimol/B2: 4.03649	Sterimol/B3: 5.09816
Sterimol/B4: 6.01725	Sterimol/L: 12.6366

Surface and Volume Properties
Accessible surface: 455.395	Positive charged surface: 232.277	Negative charged surface: 223.118	Volume: 227.875
Hydrophobic surface: 309.986	Hydrophilic surface: 145.409

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02331690
NCID-ZINC01702344