MMsINC Database Search


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MMsINC code: MMs00681252

Type: Neutral
Formula: C₁₈H₁₂Cl₂N₂O₄

SMILES:

Clc1ccccc1COc1ccc(cc1Cl)C=C1C(=O)NC(=O)NC1=O

InChI:

InChI=1/C18H12Cl2N2O4/c19-13-4-2-1-3-11(13)9-26-15-6-5-10(8-14(15)20)7-12-16(23)21-18(25)22-17(12)24/h1-8H,9H2,(H2,21,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1509 kcal/mol

Physical Properties
Molecular Weight: 391.21 g/mol	logS: -6.09796	SlogP: 3.5882	Reactive groups: 0

Topological Properties
Globularity: 0.0257223	Sterimol/B1: 2.37002	Sterimol/B2: 3.72349	Sterimol/B3: 4.74864
Sterimol/B4: 5.74357	Sterimol/L: 18.1634

Surface and Volume Properties
Accessible surface: 595.418	Positive charged surface: 265.347	Negative charged surface: 330.071	Volume: 320
Hydrophobic surface: 409.003	Hydrophilic surface: 186.415

Pharmacophoric Properties
Hydrogen bond donors: 2	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.