MMsINC Database Search


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MMsINC code: MMs01368420

Type: Neutral
Formula: C₁₉H₂₀Cl₂N₂O₄

SMILES:

Clc1cc(Cl)ccc1OC(C(OCC(=O)Nc1ccc(N(C)C)cc1)=O)C

InChI:

InChI=1/C19H20Cl2N2O4/c1-12(27-17-9-4-13(20)10-16(17)21)19(25)26-11-18(24)22-14-5-7-15(8-6-14)23(2)3/h4-10,12H,11H2,1-3H3,(H,22,24)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.128 kcal/mol

Physical Properties
Molecular Weight: 411.285 g/mol	logS: -5.56306	SlogP: 4.0086	Reactive groups: 0

Topological Properties
Globularity: 0.0266872	Sterimol/B1: 2.44238	Sterimol/B2: 3.21274	Sterimol/B3: 5.44244
Sterimol/B4: 5.44395	Sterimol/L: 22.3618

Surface and Volume Properties
Accessible surface: 699.367	Positive charged surface: 398.984	Negative charged surface: 300.383	Volume: 367
Hydrophobic surface: 595.115	Hydrophilic surface: 104.252

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.