MMsINC Database Search


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MMsINC code: MMs00316605

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9581 kcal/mol

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

Topological Properties
Globularity: 0.285192	Sterimol/B1: 2.4588	Sterimol/B2: 4.20618	Sterimol/B3: 5.68137
Sterimol/B4: 8.45146	Sterimol/L: 13.1903

Surface and Volume Properties
Accessible surface: 582.222	Positive charged surface: 356.94	Negative charged surface: 225.282	Volume: 313.75
Hydrophobic surface: 385.126	Hydrophilic surface: 197.096

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.