MMsINC Database Search


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MMsINC code: MMs00650605

Type: Neutral
Formula: C₂₁H₁₆ClNO₃

SMILES:

Clc1ccc(cc1)C(=O)Nc1ccc(OCC(=O)c2ccccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.929 kcal/mol

Physical Properties
Molecular Weight: 365.816 g/mol	logS: -6.23879	SlogP: 4.854	Reactive groups: 0

Topological Properties
Globularity: 0.0080594	Sterimol/B1: 2.51605	Sterimol/B2: 2.91768	Sterimol/B3: 2.94043
Sterimol/B4: 6.91456	Sterimol/L: 22.0685

Surface and Volume Properties
Accessible surface: 642.267	Positive charged surface: 303.508	Negative charged surface: 338.759	Volume: 337
Hydrophobic surface: 559.911	Hydrophilic surface: 82.356

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.