MMsINC Database Search


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MMsINC code: MMs03750162

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₅

SMILES:

Clc1ccccc1OCCN1C(=O)C(NC1=O)(C)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C20H21ClN2O5/c1-20(13-8-9-16(26-2)17(12-13)27-3)18(24)23(19(25)22-20)10-11-28-15-7-5-4-6-14(15)21/h4-9,12H,10-11H2,1-3H3,(H,22,25)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8828 kcal/mol

Physical Properties
Molecular Weight: 404.85 g/mol	logS: -4.80937	SlogP: 3.5147	Reactive groups: 0

Topological Properties
Globularity: 0.289088	Sterimol/B1: 2.46938	Sterimol/B2: 3.66879	Sterimol/B3: 5.77552
Sterimol/B4: 9.30062	Sterimol/L: 12.797

Surface and Volume Properties
Accessible surface: 650.632	Positive charged surface: 427.606	Negative charged surface: 223.026	Volume: 364.75
Hydrophobic surface: 550.828	Hydrophilic surface: 99.804

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.