MMsINC Database Search


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MMsINC code: MMs01635674

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₄

SMILES:

Clc1ccccc1C(=O)NCCC(=O)Nc1cc(OC)ccc1OC

InChI:

InChI=1/C18H19ClN2O4/c1-24-12-7-8-16(25-2)15(11-12)21-17(22)9-10-20-18(23)13-5-3-4-6-14(13)19/h3-8,11H,9-10H2,1-2H3,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5351 kcal/mol

Physical Properties
Molecular Weight: 362.813 g/mol	logS: -4.24441	SlogP: 3.1158	Reactive groups: 0

Topological Properties
Globularity: 0.0113095	Sterimol/B1: 2.40848	Sterimol/B2: 2.56575	Sterimol/B3: 3.33487
Sterimol/B4: 9.15787	Sterimol/L: 18.8634

Surface and Volume Properties
Accessible surface: 632.939	Positive charged surface: 416.642	Negative charged surface: 216.297	Volume: 330.75
Hydrophobic surface: 545.455	Hydrophilic surface: 87.484

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.