MMsINC Database Search


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MMsINC code: MMs01243762

Type: Neutral
Formula: C₁₅H₁₄ClNO

SMILES:

Clc1ccccc1CNC(=O)Cc1ccccc1

InChI:

InChI=1/C15H14ClNO/c16-14-9-5-4-8-13(14)11-17-15(18)10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.555 kcal/mol

Physical Properties
Molecular Weight: 259.736 g/mol	logS: -4.09467	SlogP: 3.46527	Reactive groups: 0

Topological Properties
Globularity: 0.0402199	Sterimol/B1: 2.89318	Sterimol/B2: 3.59705	Sterimol/B3: 3.64589
Sterimol/B4: 4.71513	Sterimol/L: 16.2558

Surface and Volume Properties
Accessible surface: 497.379	Positive charged surface: 264.703	Negative charged surface: 232.675	Volume: 252.125
Hydrophobic surface: 454.766	Hydrophilic surface: 42.613

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.