MMsINC Database Search


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MMsINC code: MMs02148825

Type: Neutral
Formula: C₁₇H₁₆Cl₂N₂O₅

SMILES:

Clc1cc(NC(=O)Nc2cc(OC)c(OC)cc2C(OC)=O)cc(Cl)c1

InChI:

InChI=1/C17H16Cl2N2O5/c1-24-14-7-12(16(22)26-3)13(8-15(14)25-2)21-17(23)20-11-5-9(18)4-10(19)6-11/h4-8H,1-3H3,(H2,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8102 kcal/mol

Physical Properties
Molecular Weight: 399.23 g/mol	logS: -5.20312	SlogP: 4.4412	Reactive groups: 0

Topological Properties
Globularity: 0.0563478	Sterimol/B1: 3.98071	Sterimol/B2: 4.57596	Sterimol/B3: 4.88758
Sterimol/B4: 7.76435	Sterimol/L: 17.3059

Surface and Volume Properties
Accessible surface: 642.236	Positive charged surface: 400.073	Negative charged surface: 242.163	Volume: 337.375
Hydrophobic surface: 550.294	Hydrophilic surface: 91.942

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.