MMsINC Database Search


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MMsINC code: MMs01046717

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₄

SMILES:

Clc1cc2N(CC(Oc2cc1)C)C(=O)Nc1cc(OC)ccc1OC

InChI:

InChI=1/C18H19ClN2O4/c1-11-10-21(15-8-12(19)4-6-17(15)25-11)18(22)20-14-9-13(23-2)5-7-16(14)24-3/h4-9,11H,10H2,1-3H3,(H,20,22)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.972 kcal/mol

Physical Properties
Molecular Weight: 362.813 g/mol	logS: -4.50754	SlogP: 4.1766	Reactive groups: 0

Topological Properties
Globularity: 0.0173737	Sterimol/B1: 2.90642	Sterimol/B2: 3.00729	Sterimol/B3: 3.01026
Sterimol/B4: 10.084	Sterimol/L: 14.9712

Surface and Volume Properties
Accessible surface: 602.959	Positive charged surface: 398.287	Negative charged surface: 204.673	Volume: 324
Hydrophobic surface: 534.785	Hydrophilic surface: 68.174

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.