MMsINC Database Search


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MMsINC code: MMs01525917

Type: Neutral
Formula: C₁₇H₁₅Cl₂NO₅

SMILES:

Clc1cc(Cl)ccc1C(OCC(=O)Nc1cc(OC)c(OC)cc1)=O

InChI:

InChI=1/C17H15Cl2NO5/c1-23-14-6-4-11(8-15(14)24-2)20-16(21)9-25-17(22)12-5-3-10(18)7-13(12)19/h3-8H,9H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.518 kcal/mol

Physical Properties
Molecular Weight: 384.215 g/mol	logS: -5.33238	SlogP: 3.8061	Reactive groups: 0

Topological Properties
Globularity: 0.0207069	Sterimol/B1: 1.97581	Sterimol/B2: 2.87105	Sterimol/B3: 3.40574
Sterimol/B4: 7.49832	Sterimol/L: 18.8344

Surface and Volume Properties
Accessible surface: 630.772	Positive charged surface: 366.654	Negative charged surface: 264.118	Volume: 325.75
Hydrophobic surface: 538.261	Hydrophilic surface: 92.511

Pharmacophoric Properties
Hydrogen bond donors: 1	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.