MMsINC Database Search


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MMsINC code: MMs00577698

Type: Neutral
Formula: C₂₁H₁₆ClNO₃

SMILES:

Clc1ccc(OCC(=O)Nc2cc(ccc2)C(=O)c2ccccc2)cc1

InChI:

InChI=1/C21H16ClNO3/c22-17-9-11-19(12-10-17)26-14-20(24)23-18-8-4-7-16(13-18)21(25)15-5-2-1-3-6-15/h1-13H,14H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.451 kcal/mol

Physical Properties
Molecular Weight: 365.816 g/mol	logS: -6.23879	SlogP: 4.5885	Reactive groups: 0

Topological Properties
Globularity: 0.025238	Sterimol/B1: 2.55467	Sterimol/B2: 3.04246	Sterimol/B3: 3.20592
Sterimol/B4: 9.32063	Sterimol/L: 18.8748

Surface and Volume Properties
Accessible surface: 637.312	Positive charged surface: 309.63	Negative charged surface: 327.682	Volume: 336.625
Hydrophobic surface: 548.239	Hydrophilic surface: 89.073

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.