MMsINC Database Search


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MMsINC code: MMs02274410

Type: Neutral
Formula: C₁₇H₁₂ClNO

SMILES:

Clc1cc2cc(C)c(nc2cc1)C(=O)c1ccccc1

InChI:

InChI=1/C17H12ClNO/c1-11-9-13-10-14(18)7-8-15(13)19-16(11)17(20)12-5-3-2-4-6-12/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5281 kcal/mol

Physical Properties
Molecular Weight: 281.742 g/mol	logS: -5.09391	SlogP: 4.42762	Reactive groups: 0

Topological Properties
Globularity: 0.102401	Sterimol/B1: 2.40243	Sterimol/B2: 3.50025	Sterimol/B3: 4.34841
Sterimol/B4: 6.8444	Sterimol/L: 15.6491

Surface and Volume Properties
Accessible surface: 501.366	Positive charged surface: 224.697	Negative charged surface: 271.383	Volume: 264.875
Hydrophobic surface: 453.327	Hydrophilic surface: 48.039

Pharmacophoric Properties
Hydrogen bond donors: 0	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.