MMsINC Database Search


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MMsINC code: MMs00623228

Type: Neutral
Formula: C₁₅H₁₇ClN₂O₅

SMILES:

Clc1cc(O)c(OC)cc1C1NC(=O)NC(C)=C1C(OCC)=O

InChI:

InChI=1/C15H17ClN2O5/c1-4-23-14(20)12-7(2)17-15(21)18-13(12)8-5-11(22-3)10(19)6-9(8)16/h5-6,13,19H,4H2,1-3H3,(H2,17,18,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6025 kcal/mol

Physical Properties
Molecular Weight: 340.763 g/mol	logS: -3.26749	SlogP: 2.3407	Reactive groups: 0

Topological Properties
Globularity: 0.30975	Sterimol/B1: 2.72246	Sterimol/B2: 2.75664	Sterimol/B3: 6.38524
Sterimol/B4: 8.63435	Sterimol/L: 11.5932

Surface and Volume Properties
Accessible surface: 534.068	Positive charged surface: 336.361	Negative charged surface: 197.707	Volume: 291.875
Hydrophobic surface: 339.657	Hydrophilic surface: 194.411

Pharmacophoric Properties
Hydrogen bond donors: 3	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.