MMsINC Database Search


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MMsINC code: MMs01372892

Type: Neutral
Formula: C₁₅H₁₆Cl₂N₂O₅

SMILES:

Clc1cc(Cl)ccc1OC(C(OCC(=O)NC(=O)NCC=C)=O)C

InChI:

InChI=1/C15H16Cl2N2O5/c1-3-6-18-15(22)19-13(20)8-23-14(21)9(2)24-12-5-4-10(16)7-11(12)17/h3-5,7,9H,1,6,8H2,2H3,(H2,18,19,20,22)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8447 kcal/mol

Physical Properties
Molecular Weight: 375.208 g/mol	logS: -4.53655	SlogP: 2.3157	Reactive groups: 0

Topological Properties
Globularity: 0.0280482	Sterimol/B1: 2.25274	Sterimol/B2: 3.41216	Sterimol/B3: 5.40364
Sterimol/B4: 5.64287	Sterimol/L: 22.3337

Surface and Volume Properties
Accessible surface: 646.646	Positive charged surface: 327.977	Negative charged surface: 318.67	Volume: 318.375
Hydrophobic surface: 422.454	Hydrophilic surface: 224.192

Pharmacophoric Properties
Hydrogen bond donors: 2	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.