MMsINC Database Search


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MMsINC code: MMs02673573

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₃

SMILES:

Clc1c2c(nccc2)c(OC(=O)Nc2cc(ccc2OC)C)cc1

InChI:

InChI=1/C18H15ClN2O3/c1-11-5-7-15(23-2)14(10-11)21-18(22)24-16-8-6-13(19)12-4-3-9-20-17(12)16/h3-10H,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.999 kcal/mol

Physical Properties
Molecular Weight: 342.782 g/mol	logS: -5.24325	SlogP: 4.81612	Reactive groups: 0

Topological Properties
Globularity: 0.117037	Sterimol/B1: 2.11022	Sterimol/B2: 2.95606	Sterimol/B3: 5.49037
Sterimol/B4: 8.42165	Sterimol/L: 15.4492

Surface and Volume Properties
Accessible surface: 584.728	Positive charged surface: 352.81	Negative charged surface: 226.698	Volume: 308.25
Hydrophobic surface: 522.106	Hydrophilic surface: 62.622

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.