MMsINC Database Search


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MMsINC code: MMs01511216

Type: Neutral
Formula: C₁₈H₁₅Cl₂NO₅

SMILES:

Clc1cccc(Cl)c1CC(=O)Nc1cc(cc(c1)C(OC)=O)C(OC)=O

InChI:

InChI=1/C18H15Cl2NO5/c1-25-17(23)10-6-11(18(24)26-2)8-12(7-10)21-16(22)9-13-14(19)4-3-5-15(13)20/h3-8H,9H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9577 kcal/mol

Physical Properties
Molecular Weight: 396.226 g/mol	logS: -5.64838	SlogP: 3.74777	Reactive groups: 0

Topological Properties
Globularity: 0.0544773	Sterimol/B1: 1.969	Sterimol/B2: 3.84673	Sterimol/B3: 4.71406
Sterimol/B4: 9.45718	Sterimol/L: 17.4274

Surface and Volume Properties
Accessible surface: 644.919	Positive charged surface: 365.102	Negative charged surface: 279.817	Volume: 336.5
Hydrophobic surface: 531.006	Hydrophilic surface: 113.913

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.