MMsINC Database Search


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MMsINC code: MMs00173726

Type: Neutral
Formula: C₂₁H₁₉ClN₂O₅

SMILES:

Clc1ccc(cc1)C(=O)n1c2c(cc(OC)cc2)c(CC(OCC(=O)N)=O)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.045 kcal/mol

Physical Properties
Molecular Weight: 414.845 g/mol	logS: -5.54382	SlogP: 2.87119	Reactive groups: 1

Topological Properties
Globularity: 0.0786156	Sterimol/B1: 2.19623	Sterimol/B2: 4.14321	Sterimol/B3: 4.188
Sterimol/B4: 10.8572	Sterimol/L: 19.0648

Surface and Volume Properties
Accessible surface: 683.174	Positive charged surface: 384.771	Negative charged surface: 295.644	Volume: 370.625
Hydrophobic surface: 500.743	Hydrophilic surface: 182.431

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.