MMsINC Database Search


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MMsINC code: MMs00478307

Type: Neutral
Formula: C₁₇H₁₁Cl₂NO₃

SMILES:

Clc1c2c(NC(=O)C(c3ccccc3)=C2OC(=O)C)c(Cl)cc1

InChI:

InChI=1/C17H11Cl2NO3/c1-9(21)23-16-13(10-5-3-2-4-6-10)17(22)20-15-12(19)8-7-11(18)14(15)16/h2-8H,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3881 kcal/mol

Physical Properties
Molecular Weight: 348.185 g/mol	logS: -5.85081	SlogP: 4.3769	Reactive groups: 0

Topological Properties
Globularity: 0.0966847	Sterimol/B1: 2.0919	Sterimol/B2: 2.93104	Sterimol/B3: 4.24758
Sterimol/B4: 8.50873	Sterimol/L: 14.3461

Surface and Volume Properties
Accessible surface: 518.418	Positive charged surface: 235.748	Negative charged surface: 282.67	Volume: 291.25
Hydrophobic surface: 438.88	Hydrophilic surface: 79.538

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.