MMsINC Database Search


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MMsINC code: MMs02297220

Type: Neutral
Formula: C₁₅H₁₂ClNO₂

SMILES:

Clc1cc2nc(oc2cc1)Cc1ccc(OC)cc1

InChI:

InChI=1/C15H12ClNO2/c1-18-12-5-2-10(3-6-12)8-15-17-13-9-11(16)4-7-14(13)19-15/h2-7,9H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2728 kcal/mol

Physical Properties
Molecular Weight: 273.719 g/mol	logS: -4.43431	SlogP: 4.08057	Reactive groups: 0

Topological Properties
Globularity: 0.110706	Sterimol/B1: 2.75347	Sterimol/B2: 3.22495	Sterimol/B3: 4.71142
Sterimol/B4: 5.73492	Sterimol/L: 15.5516

Surface and Volume Properties
Accessible surface: 508.186	Positive charged surface: 288.304	Negative charged surface: 219.882	Volume: 251.625
Hydrophobic surface: 459.454	Hydrophilic surface: 48.732

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.