MMsINC Database Search


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MMsINC code: MMs03004805

Type: Neutral
Formula: C₂₁H₁₆ClNO₂

SMILES:

Clc1ccc(cc1)C1(O)N(Cc2ccccc2)C(=O)c2c1cccc2

InChI:

InChI=1/C21H16ClNO2/c22-17-12-10-16(11-13-17)21(25)19-9-5-4-8-18(19)20(24)23(21)14-15-6-2-1-3-7-15/h1-13,25H,14H2/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.011 kcal/mol

Physical Properties
Molecular Weight: 349.817 g/mol	logS: -5.67093	SlogP: 4.7673	Reactive groups: 0

Topological Properties
Globularity: 0.198609	Sterimol/B1: 2.81897	Sterimol/B2: 3.99257	Sterimol/B3: 5.04492
Sterimol/B4: 7.09382	Sterimol/L: 13.1646

Surface and Volume Properties
Accessible surface: 533.681	Positive charged surface: 253.753	Negative charged surface: 279.928	Volume: 321.5
Hydrophobic surface: 463.192	Hydrophilic surface: 70.489

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.