MMsINC Database Search


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MMsINC code: MMs03689325

Type: Neutral
Formula: C₂₁H₁₆ClNO₄

SMILES:

Clc1cc2c(OC(=O)C=C2C)cc1OCC(=O)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C21H16ClNO4/c1-11-7-20(25)27-18-9-19(15(22)8-14(11)18)26-10-17(24)21-12(2)23-16-6-4-3-5-13(16)21/h3-9,23H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.671 kcal/mol

Physical Properties
Molecular Weight: 381.815 g/mol	logS: -6.58861	SlogP: 4.71372	Reactive groups: 0

Topological Properties
Globularity: 0.0904013	Sterimol/B1: 4.62354	Sterimol/B2: 4.71764	Sterimol/B3: 5.07123
Sterimol/B4: 5.43333	Sterimol/L: 17.6755

Surface and Volume Properties
Accessible surface: 624.814	Positive charged surface: 305.647	Negative charged surface: 314.618	Volume: 342
Hydrophobic surface: 498.383	Hydrophilic surface: 126.431

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.