MMsINC Database Search


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MMsINC code: MMs02831386

Type: Neutral
Formula: C₁₈H₁₂Cl₂N₂O₄

SMILES:

ClC1=C(Nc2cc(ccc2)C(OC)=O)C(=O)N(C1=O)c1cc(Cl)ccc1

InChI:

InChI=1/C18H12Cl2N2O4/c1-26-18(25)10-4-2-6-12(8-10)21-15-14(20)16(23)22(17(15)24)13-7-3-5-11(19)9-13/h2-9,21H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.533 kcal/mol

Physical Properties
Molecular Weight: 391.21 g/mol	logS: -6.12615	SlogP: 3.6712	Reactive groups: 1

Topological Properties
Globularity: 0.104773	Sterimol/B1: 2.0306	Sterimol/B2: 3.42516	Sterimol/B3: 5.78368
Sterimol/B4: 9.7958	Sterimol/L: 14.3901

Surface and Volume Properties
Accessible surface: 608.732	Positive charged surface: 285.166	Negative charged surface: 323.566	Volume: 322.875
Hydrophobic surface: 496.572	Hydrophilic surface: 112.16

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.