MMsINC Database Search


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MMsINC code: MMs00316606

Type: Neutral
Formula: C₁₆H₁₉ClN₂O₅

SMILES:

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

InChI:

InChI=1/C16H19ClN2O5/c1-4-5-24-15(21)12-8(2)18-16(22)19-13(12)9-6-10(17)14(20)11(7-9)23-3/h6-7,13,20H,4-5H2,1-3H3,(H2,18,19,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9016 kcal/mol

Physical Properties
Molecular Weight: 354.79 g/mol	logS: -3.46926	SlogP: 2.7308	Reactive groups: 0

Topological Properties
Globularity: 0.290566	Sterimol/B1: 3.24812	Sterimol/B2: 4.26307	Sterimol/B3: 5.607
Sterimol/B4: 8.30074	Sterimol/L: 13.5743

Surface and Volume Properties
Accessible surface: 579.64	Positive charged surface: 355.859	Negative charged surface: 223.781	Volume: 314.875
Hydrophobic surface: 382.254	Hydrophilic surface: 197.386

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.