MMsINC Database Search


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MMsINC code: MMs02913778

Type: Neutral
Formula: C₁₅H₁₅ClN₂O₂

SMILES:

Clc1cc(OC(C(=O)Nc2nccc(c2)C)C)ccc1

InChI:

InChI=1/C15H15ClN2O2/c1-10-6-7-17-14(8-10)18-15(19)11(2)20-13-5-3-4-12(16)9-13/h3-9,11H,1-2H3,(H,17,18,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5939 kcal/mol

Physical Properties
Molecular Weight: 290.75 g/mol	logS: -4.02023	SlogP: 3.44942	Reactive groups: 0

Topological Properties
Globularity: 0.0418225	Sterimol/B1: 2.56718	Sterimol/B2: 2.72882	Sterimol/B3: 4.72988
Sterimol/B4: 5.48565	Sterimol/L: 17.3734

Surface and Volume Properties
Accessible surface: 542.475	Positive charged surface: 301	Negative charged surface: 241.475	Volume: 271.375
Hydrophobic surface: 462.181	Hydrophilic surface: 80.294

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.