MMsINC Database Search


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MMsINC code: MMs00525971

Type: Neutral
Formula: C₁₄H₁₂ClNO₂

SMILES:

Clc1cc(NC(Oc2ccccc2C)=O)ccc1

InChI:

InChI=1/C14H12ClNO2/c1-10-5-2-3-8-13(10)18-14(17)16-12-7-4-6-11(15)9-12/h2-9H,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9627 kcal/mol

Physical Properties
Molecular Weight: 261.708 g/mol	logS: -4.29088	SlogP: 4.25932	Reactive groups: 0

Topological Properties
Globularity: 0.0803853	Sterimol/B1: 2.23874	Sterimol/B2: 2.48333	Sterimol/B3: 3.83733
Sterimol/B4: 6.04596	Sterimol/L: 15.2669

Surface and Volume Properties
Accessible surface: 481.665	Positive charged surface: 235.692	Negative charged surface: 245.973	Volume: 241.875
Hydrophobic surface: 437.599	Hydrophilic surface: 44.066

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.