MMsINC Database Search


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MMsINC code: MMs00301911

Type: Neutral
Formula: C₂₀H₁₇ClN₂O₄

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)NCC1Oc2c(OC1)cccc2

InChI:

InChI=1/C20H17ClN2O4/c1-12-18(19(23-27-12)14-6-2-3-7-15(14)21)20(24)22-10-13-11-25-16-8-4-5-9-17(16)26-13/h2-9,13H,10-11H2,1H3,(H,22,24)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8336 kcal/mol

Physical Properties
Molecular Weight: 384.819 g/mol	logS: -5.66416	SlogP: 3.87322	Reactive groups: 0

Topological Properties
Globularity: 0.153647	Sterimol/B1: 1.969	Sterimol/B2: 3.3726	Sterimol/B3: 5.68267
Sterimol/B4: 9.8394	Sterimol/L: 14.6512

Surface and Volume Properties
Accessible surface: 634.088	Positive charged surface: 334.507	Negative charged surface: 299.581	Volume: 344.75
Hydrophobic surface: 570.967	Hydrophilic surface: 63.121

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.