MMsINC Database Search


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MMsINC code: MMs01510433

Type: Neutral
Formula: C₂₁H₁₉ClN₂O₅

SMILES:

Clc1cc(NC(=O)C(OC(=O)c2c(noc2C)C)c2ccccc2)ccc1OC

InChI:

InChI=1/C21H19ClN2O5/c1-12-18(13(2)29-24-12)21(26)28-19(14-7-5-4-6-8-14)20(25)23-15-9-10-17(27-3)16(22)11-15/h4-11,19H,1-3H3,(H,23,25)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.55 kcal/mol

Physical Properties
Molecular Weight: 414.845 g/mol	logS: -5.58874	SlogP: 4.58574	Reactive groups: 0

Topological Properties
Globularity: 0.0780466	Sterimol/B1: 2.3277	Sterimol/B2: 2.86709	Sterimol/B3: 4.80152
Sterimol/B4: 10.9492	Sterimol/L: 17.0656

Surface and Volume Properties
Accessible surface: 683.241	Positive charged surface: 361.539	Negative charged surface: 321.702	Volume: 373.375
Hydrophobic surface: 596.358	Hydrophilic surface: 86.883

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.