MMsINC Database Search


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MMsINC code: MMs01592917

Type: Neutral
Formula: C₁₆H₁₂ClNO₂

SMILES:

Clc1cc2nc(oc2cc1)\C=C\c1ccc(OC)cc1

InChI:

InChI=1/C16H12ClNO2/c1-19-13-6-2-11(3-7-13)4-9-16-18-14-10-12(17)5-8-15(14)20-16/h2-10H,1H3/b9-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0612 kcal/mol

Physical Properties
Molecular Weight: 285.73 g/mol	logS: -4.87866	SlogP: 4.6602	Reactive groups: 0

Topological Properties
Globularity: 0.00235179	Sterimol/B1: 2.37445	Sterimol/B2: 2.37467	Sterimol/B3: 3.12914
Sterimol/B4: 5.1853	Sterimol/L: 19.0275

Surface and Volume Properties
Accessible surface: 531.733	Positive charged surface: 280.182	Negative charged surface: 251.551	Volume: 266.75
Hydrophobic surface: 475.549	Hydrophilic surface: 56.184

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.