MMsINC Database Search


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MMsINC code: MMs02789687

Type: Neutral
Formula: C₁₄H₁₁ClINO₂

SMILES:

Ic1cc(Cl)c(NC(=O)c2ccccc2OC)cc1

InChI:

InChI=1/C14H11ClINO2/c1-19-13-5-3-2-4-10(13)14(18)17-12-7-6-9(16)8-11(12)15/h2-8H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6823 kcal/mol

Physical Properties
Molecular Weight: 387.604 g/mol	logS: -5.13106	SlogP: 4.2055	Reactive groups: 0

Topological Properties
Globularity: 0.0215959	Sterimol/B1: 2.52208	Sterimol/B2: 2.66724	Sterimol/B3: 3.05611
Sterimol/B4: 7.4292	Sterimol/L: 15.747

Surface and Volume Properties
Accessible surface: 521.528	Positive charged surface: 238.327	Negative charged surface: 283.202	Volume: 272.75
Hydrophobic surface: 489.016	Hydrophilic surface: 32.512

Pharmacophoric Properties
Hydrogen bond donors: 1	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.