MMsINC Database Search


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MMsINC code: MMs02139418

Type: Neutral
Formula: C₁₇H₁₂ClNO₂

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)c1ccccc1

InChI:

InChI=1/C17H12ClNO2/c1-11-15(17(20)12-7-3-2-4-8-12)16(19-21-11)13-9-5-6-10-14(13)18/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0537 kcal/mol

Physical Properties
Molecular Weight: 297.741 g/mol	logS: -5.5469	SlogP: 4.53442	Reactive groups: 0

Topological Properties
Globularity: 0.255628	Sterimol/B1: 2.57394	Sterimol/B2: 3.90121	Sterimol/B3: 4.9168
Sterimol/B4: 8.13271	Sterimol/L: 11.5521

Surface and Volume Properties
Accessible surface: 505.455	Positive charged surface: 219.106	Negative charged surface: 286.35	Volume: 273.375
Hydrophobic surface: 463.808	Hydrophilic surface: 41.647

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.