MMsINC Database Search


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MMsINC code: MMs01459877

Type: Neutral
Formula: C₂₁H₁₇ClN₂O₄

SMILES:

Clc1ncc(cc1)C(OC(C(=O)Nc1cc(OC)ccc1)c1ccccc1)=O

InChI:

InChI=1/C21H17ClN2O4/c1-27-17-9-5-8-16(12-17)24-20(25)19(14-6-3-2-4-7-14)28-21(26)15-10-11-18(22)23-13-15/h2-13,19H,1H3,(H,24,25)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.71 kcal/mol

Physical Properties
Molecular Weight: 396.83 g/mol	logS: -5.36873	SlogP: 4.3759	Reactive groups: 0

Topological Properties
Globularity: 0.0600842	Sterimol/B1: 3.83063	Sterimol/B2: 3.90511	Sterimol/B3: 4.79715
Sterimol/B4: 7.45235	Sterimol/L: 19.6599

Surface and Volume Properties
Accessible surface: 669.357	Positive charged surface: 364.551	Negative charged surface: 304.806	Volume: 358.5
Hydrophobic surface: 577.492	Hydrophilic surface: 91.865

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.