MMsINC Database Search


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MMsINC code: MMs01808344

Type: Neutral
Formula: C₂₁H₁₉ClN₂O₄

SMILES:

Clc1c2c(nccc2)c(OCC2ONC(=C2)c2cc(OC)c(OC)cc2)cc1

InChI:

InChI=1/C21H19ClN2O4/c1-25-18-7-5-13(10-20(18)26-2)17-11-14(28-24-17)12-27-19-8-6-16(22)15-4-3-9-23-21(15)19/h3-11,14,24H,12H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.133 kcal/mol

Physical Properties
Molecular Weight: 398.846 g/mol	logS: -5.18689	SlogP: 4.2287	Reactive groups: 0

Topological Properties
Globularity: 0.0401792	Sterimol/B1: 2.3708	Sterimol/B2: 3.75022	Sterimol/B3: 4.29692
Sterimol/B4: 7.14591	Sterimol/L: 20.2406

Surface and Volume Properties
Accessible surface: 672.896	Positive charged surface: 433.33	Negative charged surface: 234.321	Volume: 360.875
Hydrophobic surface: 573.578	Hydrophilic surface: 99.318

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.