MMsINC Database Search


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MMsINC code: MMs01234167

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₄

SMILES:

Clc1cc(C)c(OC(C(=O)NN2C(=O)c3c(cccc3)C2=O)C)cc1

InChI:

InChI=1/C18H15ClN2O4/c1-10-9-12(19)7-8-15(10)25-11(2)16(22)20-21-17(23)13-5-3-4-6-14(13)18(21)24/h3-9,11H,1-2H3,(H,20,22)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.051 kcal/mol

Physical Properties
Molecular Weight: 358.781 g/mol	logS: -5.28591	SlogP: 2.74312	Reactive groups: 0

Topological Properties
Globularity: 0.0686847	Sterimol/B1: 2.08618	Sterimol/B2: 3.90218	Sterimol/B3: 4.20941
Sterimol/B4: 6.48647	Sterimol/L: 18.9179

Surface and Volume Properties
Accessible surface: 595.087	Positive charged surface: 288.438	Negative charged surface: 306.648	Volume: 314.5
Hydrophobic surface: 455.666	Hydrophilic surface: 139.421

Pharmacophoric Properties
Hydrogen bond donors: 1	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.