MMsINC Database Search


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MMsINC code: MMs00261703

Type: Neutral
Formula: C₁₇H₂₁ClN₂O₅

SMILES:

Clc1cc(cc(OC)c1O)C1NC(=O)N(C)C(C)=C1C(OCCC)=O

InChI:

InChI=1/C17H21ClN2O5/c1-5-6-25-16(22)13-9(2)20(3)17(23)19-14(13)10-7-11(18)15(21)12(8-10)24-4/h7-8,14,21H,5-6H2,1-4H3,(H,19,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0642 kcal/mol

Physical Properties
Molecular Weight: 368.817 g/mol	logS: -3.36327	SlogP: 3.073	Reactive groups: 0

Topological Properties
Globularity: 0.149222	Sterimol/B1: 2.46399	Sterimol/B2: 4.00919	Sterimol/B3: 4.82922
Sterimol/B4: 8.89138	Sterimol/L: 13.9277

Surface and Volume Properties
Accessible surface: 583.484	Positive charged surface: 391.423	Negative charged surface: 192.061	Volume: 329.875
Hydrophobic surface: 425.463	Hydrophilic surface: 158.021

Pharmacophoric Properties
Hydrogen bond donors: 2	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.