MMsINC Database Search


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MMsINC code: MMs01236816

Type: Neutral
Formula: C₁₇H₁₅Cl₂NO₅

SMILES:

Clc1cc(NC(=O)COC(=O)c2cc(OC)c(OC)cc2)cc(Cl)c1

InChI:

InChI=1/C17H15Cl2NO5/c1-23-14-4-3-10(5-15(14)24-2)17(22)25-9-16(21)20-13-7-11(18)6-12(19)8-13/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)=97.6319 kcal/mol

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

Topological Properties
Globularity: 0.0134323	Sterimol/B1: 2.25161	Sterimol/B2: 3.21417	Sterimol/B3: 3.48694
Sterimol/B4: 7.5588	Sterimol/L: 19.0327

Surface and Volume Properties
Accessible surface: 641.498	Positive charged surface: 361.588	Negative charged surface: 279.91	Volume: 326.625
Hydrophobic surface: 539.014	Hydrophilic surface: 102.484

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.