MMsINC Database Search


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MMsINC code: MMs01587665

Type: Neutral
Formula: C₁₇H₁₄Cl₂N₂O₅

SMILES:

Clc1cc(ccc1)C(OCC(=O)NNC(=O)COc1ccc(Cl)cc1)=O

InChI:

InChI=1/C17H14Cl2N2O5/c18-12-4-6-14(7-5-12)25-9-15(22)20-21-16(23)10-26-17(24)11-2-1-3-13(19)8-11/h1-8H,9-10H2,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7064 kcal/mol

Physical Properties
Molecular Weight: 397.214 g/mol	logS: -5.53697	SlogP: 2.3766	Reactive groups: 0

Topological Properties
Globularity: 0.00223384	Sterimol/B1: 2.37517	Sterimol/B2: 2.37549	Sterimol/B3: 3.93881
Sterimol/B4: 5.77237	Sterimol/L: 22.9882

Surface and Volume Properties
Accessible surface: 666.1	Positive charged surface: 302.496	Negative charged surface: 363.604	Volume: 334.5
Hydrophobic surface: 507.049	Hydrophilic surface: 159.051

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.