MMsINC Database Search


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MMsINC code: MMs00257507

Type: Neutral
Formula: C₁₄H₁₇Cl₂N₃O₅

SMILES:

Clc1cc(Cl)ccc1OC(C(=O)NNC(=O)C(=O)NCCOC)C

InChI:

InChI=1/C14H17Cl2N3O5/c1-8(24-11-4-3-9(15)7-10(11)16)12(20)18-19-14(22)13(21)17-5-6-23-2/h3-4,7-8H,5-6H2,1-2H3,(H,17,21)(H,18,20)(H,19,22)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.401 kcal/mol

Physical Properties
Molecular Weight: 378.212 g/mol	logS: -4.00332	SlogP: 0.6707	Reactive groups: 0

Topological Properties
Globularity: 0.023862	Sterimol/B1: 2.42573	Sterimol/B2: 2.77112	Sterimol/B3: 5.1154
Sterimol/B4: 5.948	Sterimol/L: 21.6581

Surface and Volume Properties
Accessible surface: 645.368	Positive charged surface: 359.781	Negative charged surface: 285.587	Volume: 319.75
Hydrophobic surface: 460.131	Hydrophilic surface: 185.237

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.