MMsINC Database Search


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MMsINC code: MMs01625800

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₄

SMILES:

Clc1cc(ccc1)C(=O)NNC(=O)COc1ccc(cc1)C(=O)CC

InChI:

InChI=1/C18H17ClN2O4/c1-2-16(22)12-6-8-15(9-7-12)25-11-17(23)20-21-18(24)13-4-3-5-14(19)10-13/h3-10H,2,11H2,1H3,(H,20,23)(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0887 kcal/mol

Physical Properties
Molecular Weight: 360.797 g/mol	logS: -4.90855	SlogP: 2.7727	Reactive groups: 0

Topological Properties
Globularity: 0.00332828	Sterimol/B1: 2.37501	Sterimol/B2: 2.37787	Sterimol/B3: 3.09377
Sterimol/B4: 5.86628	Sterimol/L: 21.7481

Surface and Volume Properties
Accessible surface: 634.773	Positive charged surface: 327.817	Negative charged surface: 306.956	Volume: 323.875
Hydrophobic surface: 471.851	Hydrophilic surface: 162.922

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.