MMsINC Database Search


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MMsINC code: MMs02784096

Type: Neutral
Formula: C₁₈H₁₄ClNO₂

SMILES:

Clc1ccc(cc1)-c1oc(cc1)C(=O)NCc1ccccc1

InChI:

InChI=1/C18H14ClNO2/c19-15-8-6-14(7-9-15)16-10-11-17(22-16)18(21)20-12-13-4-2-1-3-5-13/h1-11H,12H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8052 kcal/mol

Physical Properties
Molecular Weight: 311.768 g/mol	logS: -6.17995	SlogP: 4.7964	Reactive groups: 0

Topological Properties
Globularity: 0.0439107	Sterimol/B1: 3.45409	Sterimol/B2: 3.6172	Sterimol/B3: 3.61785
Sterimol/B4: 7.66145	Sterimol/L: 15.9268

Surface and Volume Properties
Accessible surface: 577.086	Positive charged surface: 280.313	Negative charged surface: 296.773	Volume: 292.75
Hydrophobic surface: 520.494	Hydrophilic surface: 56.592

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.