MMsINC Database Search


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MMsINC code: MMs01666129

Type: Neutral
Formula: C₁₉H₁₂ClNO

SMILES:

Clc1cc\2c(NC(=O)/C/2=C\c2c3c(ccc2)cccc3)cc1

InChI:

InChI=1/C19H12ClNO/c20-14-8-9-18-16(11-14)17(19(22)21-18)10-13-6-3-5-12-4-1-2-7-15(12)13/h1-11H,(H,21,22)/b17-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6784 kcal/mol

Physical Properties
Molecular Weight: 305.764 g/mol	logS: -6.60485	SlogP: 4.9859	Reactive groups: 0

Topological Properties
Globularity: 0.0398265	Sterimol/B1: 2.31393	Sterimol/B2: 3.37454	Sterimol/B3: 3.83961
Sterimol/B4: 6.50696	Sterimol/L: 15.1613

Surface and Volume Properties
Accessible surface: 517.54	Positive charged surface: 243.287	Negative charged surface: 262.537	Volume: 281.75
Hydrophobic surface: 457.155	Hydrophilic surface: 60.385

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.