MMsINC Database Search


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MMsINC code: MMs00317566

Type: Neutral
Formula: C₁₇H₂₁ClN₂O₆

SMILES:

Clc1cc(cc(OC)c1O)C1NC(=O)NC(C)=C1C(OCCOCC)=O

InChI:

InChI=1/C17H21ClN2O6/c1-4-25-5-6-26-16(22)13-9(2)19-17(23)20-14(13)10-7-11(18)15(21)12(8-10)24-3/h7-8,14,21H,4-6H2,1-3H3,(H2,19,20,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8597 kcal/mol

Physical Properties
Molecular Weight: 384.816 g/mol	logS: -3.41013	SlogP: 2.3573	Reactive groups: 0

Topological Properties
Globularity: 0.328178	Sterimol/B1: 4.0083	Sterimol/B2: 4.28329	Sterimol/B3: 5.84814
Sterimol/B4: 6.92576	Sterimol/L: 13.5277

Surface and Volume Properties
Accessible surface: 584.45	Positive charged surface: 379.826	Negative charged surface: 204.624	Volume: 338.375
Hydrophobic surface: 405.575	Hydrophilic surface: 178.875

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.