MMsINC Database Search


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MMsINC code: MMs01546624

Type: Neutral
Formula: C₂₁H₁₇ClN₂O₄

SMILES:

Clc1ccc(nc1)NC(=O)COC(=O)C(O)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H17ClN2O4/c22-17-11-12-18(23-13-17)24-19(25)14-28-20(26)21(27,15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-13,27H,14H2,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.657 kcal/mol

Physical Properties
Molecular Weight: 396.83 g/mol	logS: -5.11581	SlogP: 3.4643	Reactive groups: 0

Topological Properties
Globularity: 0.0945088	Sterimol/B1: 2.4957	Sterimol/B2: 3.5056	Sterimol/B3: 4.30041
Sterimol/B4: 8.71037	Sterimol/L: 18.8238

Surface and Volume Properties
Accessible surface: 657.538	Positive charged surface: 353.035	Negative charged surface: 304.503	Volume: 355.375
Hydrophobic surface: 548.104	Hydrophilic surface: 109.434

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.