MMsINC Database Search


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MMsINC code: MMs01481504

Type: Neutral
Formula: C₂₁H₁₇ClN₂O₄

SMILES:

Clc1cc(NC(=O)C(OC(=O)c2ccncc2)c2ccccc2)ccc1OC

InChI:

InChI=1/C21H17ClN2O4/c1-27-18-8-7-16(13-17(18)22)24-20(25)19(14-5-3-2-4-6-14)28-21(26)15-9-11-23-12-10-15/h2-13,19H,1H3,(H,24,25)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.844 kcal/mol

Physical Properties
Molecular Weight: 396.83 g/mol	logS: -5.05747	SlogP: 4.3759	Reactive groups: 0

Topological Properties
Globularity: 0.114327	Sterimol/B1: 3.41468	Sterimol/B2: 3.62749	Sterimol/B3: 5.86707
Sterimol/B4: 8.58871	Sterimol/L: 18.2401

Surface and Volume Properties
Accessible surface: 656.755	Positive charged surface: 391.836	Negative charged surface: 264.919	Volume: 359.75
Hydrophobic surface: 575.868	Hydrophilic surface: 80.887

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.