MMsINC Database Search


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MMsINC code: MMs01410141

Type: Neutral
Formula: C₁₇H₁₅Cl₂NO₅

SMILES:

Clc1cc(NC(=O)COC(=O)c2cccc(OC)c2OC)cc(Cl)c1

InChI:

InChI=1/C17H15Cl2NO5/c1-23-14-5-3-4-13(16(14)24-2)17(22)25-9-15(21)20-12-7-10(18)6-11(19)8-12/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)=103.355 kcal/mol

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

Topological Properties
Globularity: 0.0145734	Sterimol/B1: 2.97639	Sterimol/B2: 3.37288	Sterimol/B3: 4.67577
Sterimol/B4: 5.92174	Sterimol/L: 20.0208

Surface and Volume Properties
Accessible surface: 629.136	Positive charged surface: 356.605	Negative charged surface: 272.53	Volume: 327.125
Hydrophobic surface: 543.723	Hydrophilic surface: 85.413

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.