MMsINC Database Search


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MMsINC code: MMs01556043

Type: Neutral
Formula: C₂₁H₁₉ClN₂O₅

SMILES:

Clc1ccccc1-c1noc(C)c1C(OCC(=O)NCc1ccc(OC)cc1)=O

InChI:

InChI=1/C21H19ClN2O5/c1-13-19(20(24-29-13)16-5-3-4-6-17(16)22)21(26)28-12-18(25)23-11-14-7-9-15(27-2)10-8-14/h3-10H,11-12H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3354 kcal/mol

Physical Properties
Molecular Weight: 414.845 g/mol	logS: -5.84667	SlogP: 4.05162	Reactive groups: 0

Topological Properties
Globularity: 0.0452136	Sterimol/B1: 2.20911	Sterimol/B2: 3.62097	Sterimol/B3: 4.54524
Sterimol/B4: 10.3486	Sterimol/L: 19.4284

Surface and Volume Properties
Accessible surface: 706.582	Positive charged surface: 390.23	Negative charged surface: 316.351	Volume: 373.875
Hydrophobic surface: 592.581	Hydrophilic surface: 114.001

Pharmacophoric Properties
Hydrogen bond donors: 1	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.