MMsINC Database Search


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MMsINC code: MMs00602136

Type: Neutral
Formula: C₁₇H₁₂ClNO₂

SMILES:

Clc1ccc(NC(=O)c2cc3c(cc2O)cccc3)cc1

InChI:

InChI=1/C17H12ClNO2/c18-13-5-7-14(8-6-13)19-17(21)15-9-11-3-1-2-4-12(11)10-16(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)=86.3135 kcal/mol

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

Topological Properties
Globularity: 0.0109124	Sterimol/B1: 2.37251	Sterimol/B2: 2.41564	Sterimol/B3: 2.81759
Sterimol/B4: 6.64272	Sterimol/L: 17.509

Surface and Volume Properties
Accessible surface: 521.367	Positive charged surface: 243.795	Negative charged surface: 266.5	Volume: 269.25
Hydrophobic surface: 448.754	Hydrophilic surface: 72.613

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.