MMsINC Database Search


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MMsINC code: MMs01316493

Type: Neutral
Formula: C₂₃H₂₀ClNO₄

SMILES:

Clc1ccc(cc1)CNC(=O)COC(=O)c1ccccc1OCc1ccccc1

InChI:

InChI=1/C23H20ClNO4/c24-19-12-10-17(11-13-19)14-25-22(26)16-29-23(27)20-8-4-5-9-21(20)28-15-18-6-2-1-3-7-18/h1-13H,14-16H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2576 kcal/mol

Physical Properties
Molecular Weight: 409.869 g/mol	logS: -6.25965	SlogP: 4.925	Reactive groups: 0

Topological Properties
Globularity: 0.0411046	Sterimol/B1: 2.5616	Sterimol/B2: 3.61703	Sterimol/B3: 3.6203
Sterimol/B4: 11.2209	Sterimol/L: 18.9456

Surface and Volume Properties
Accessible surface: 730.597	Positive charged surface: 396.213	Negative charged surface: 334.384	Volume: 381.25
Hydrophobic surface: 637.289	Hydrophilic surface: 93.308

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.