MMsINC Database Search


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MMsINC code: MMs01413275

Type: Neutral
Formula: C₂₃H₂₀ClNO₄

SMILES:

Clc1ccc(cc1)C(OC(C(=O)Nc1ccccc1OCC)c1ccccc1)=O

InChI:

InChI=1/C23H20ClNO4/c1-2-28-20-11-7-6-10-19(20)25-22(26)21(16-8-4-3-5-9-16)29-23(27)17-12-14-18(24)15-13-17/h3-15,21H,2H2,1H3,(H,25,26)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.949 kcal/mol

Physical Properties
Molecular Weight: 409.869 g/mol	logS: -6.64282	SlogP: 5.371	Reactive groups: 0

Topological Properties
Globularity: 0.162154	Sterimol/B1: 2.27876	Sterimol/B2: 5.48894	Sterimol/B3: 5.62803
Sterimol/B4: 7.62592	Sterimol/L: 18.626

Surface and Volume Properties
Accessible surface: 705.069	Positive charged surface: 370.726	Negative charged surface: 334.343	Volume: 383.125
Hydrophobic surface: 624.106	Hydrophilic surface: 80.963

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.