MMsINC Database Search


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MMsINC code: MMs03806259

Type: Neutral
Formula: C₂₁H₁₆ClNO₃

SMILES:

Clc1cc(C(=O)c2ccccc2)c(OCC(=O)Nc2ccccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.767 kcal/mol

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

Topological Properties
Globularity: 0.0667249	Sterimol/B1: 2.54419	Sterimol/B2: 3.17296	Sterimol/B3: 5.32697
Sterimol/B4: 9.70488	Sterimol/L: 16.8746

Surface and Volume Properties
Accessible surface: 625.554	Positive charged surface: 311.786	Negative charged surface: 313.769	Volume: 338.125
Hydrophobic surface: 551.152	Hydrophilic surface: 74.402

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.