MMsINC Database Search


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MMsINC code: MMs00687837

Type: Neutral
Formula: C₁₇H₁₅Cl₂NO₄

SMILES:

Clc1cc(cc(Cl)c1OC)C(=O)Nc1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C17H15Cl2NO4/c1-3-24-17(22)10-4-6-12(7-5-10)20-16(21)11-8-13(18)15(23-2)14(19)9-11/h4-9H,3H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8019 kcal/mol

Physical Properties
Molecular Weight: 368.216 g/mol	logS: -5.58277	SlogP: 4.431	Reactive groups: 0

Topological Properties
Globularity: 0.01312	Sterimol/B1: 3.01837	Sterimol/B2: 3.21056	Sterimol/B3: 3.51608
Sterimol/B4: 5.91523	Sterimol/L: 20.5575

Surface and Volume Properties
Accessible surface: 619.363	Positive charged surface: 328.854	Negative charged surface: 290.509	Volume: 320.375
Hydrophobic surface: 513.129	Hydrophilic surface: 106.234

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.