MMsINC Database Search


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MMsINC code: MMs02382812

Type: Neutral
Formula: C₁₃H₁₀ClNO₂

SMILES:

Clc1cc(Nc2ccccc2C(O)=O)ccc1

InChI:

InChI=1/C13H10ClNO2/c14-9-4-3-5-10(8-9)15-12-7-2-1-6-11(12)13(16)17/h1-8,15H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6313 kcal/mol

Physical Properties
Molecular Weight: 247.681 g/mol	logS: -3.70889	SlogP: 3.7818	Reactive groups: 0

Topological Properties
Globularity: 0.211522	Sterimol/B1: 3.60902	Sterimol/B2: 4.2688	Sterimol/B3: 4.83586
Sterimol/B4: 5.73315	Sterimol/L: 12.1788

Surface and Volume Properties
Accessible surface: 439.675	Positive charged surface: 219.767	Negative charged surface: 219.908	Volume: 222.75
Hydrophobic surface: 344.772	Hydrophilic surface: 94.903

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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

MMs02382813
NCID-ZINC04099441