MMsINC Database Search


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MMsINC code: MMs02350771

Type: Neutral
Formula: C₁₇H₁₂ClNO₂

SMILES:

Clc1cc(NC(=O)c2ccc3c(cccc3)c2O)ccc1

InChI:

InChI=1/C17H12ClNO2/c18-12-5-3-6-13(10-12)19-17(21)15-9-8-11-4-1-2-7-14(11)16(15)20/h1-10,20H,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7067 kcal/mol

Physical Properties
Molecular Weight: 297.741 g/mol	logS: -5.60509	SlogP: 4.4511	Reactive groups: 0

Topological Properties
Globularity: 0.0168209	Sterimol/B1: 2.74645	Sterimol/B2: 3.22524	Sterimol/B3: 4.1026
Sterimol/B4: 4.96941	Sterimol/L: 16.4575

Surface and Volume Properties
Accessible surface: 516.201	Positive charged surface: 242.776	Negative charged surface: 262.61	Volume: 269.625
Hydrophobic surface: 446.914	Hydrophilic surface: 69.287

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.