MMsINC Database Search


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MMsINC code: MMs01898764

Type: Neutral
Formula: C₂₁H₂₀ClNO₅

SMILES:

Clc1ccc(cc1)C(=O)C1C(N(CCOC)C(=O)C1=O)c1cc(OC)ccc1

InChI:

InChI=1/C21H20ClNO5/c1-27-11-10-23-18(14-4-3-5-16(12-14)28-2)17(20(25)21(23)26)19(24)13-6-8-15(22)9-7-13/h3-9,12,17-18H,10-11H2,1-2H3/t17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8945 kcal/mol

Physical Properties
Molecular Weight: 401.846 g/mol	logS: -4.68825	SlogP: 3.042	Reactive groups: 0

Topological Properties
Globularity: 0.250962	Sterimol/B1: 2.25982	Sterimol/B2: 2.46329	Sterimol/B3: 6.70837
Sterimol/B4: 10.9004	Sterimol/L: 14.9643

Surface and Volume Properties
Accessible surface: 652.075	Positive charged surface: 388.522	Negative charged surface: 263.553	Volume: 367.25
Hydrophobic surface: 550.54	Hydrophilic surface: 101.535

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.