MMsINC Database Search


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MMsINC code: MMs00478308

Type: Neutral
Formula: C₁₃H₁₂Cl₂N₂O₃

SMILES:

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

InChI:

InChI=1/C13H12Cl2N2O3/c1-6-11(20-13(19)17(2)3)9-7(14)4-5-8(15)10(9)16-12(6)18/h4-5H,1-3H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.702 kcal/mol

Physical Properties
Molecular Weight: 315.156 g/mol	logS: -3.81814	SlogP: 3.3747	Reactive groups: 0

Topological Properties
Globularity: 0.0944861	Sterimol/B1: 2.42631	Sterimol/B2: 3.12632	Sterimol/B3: 3.62276
Sterimol/B4: 8.2621	Sterimol/L: 13.4204

Surface and Volume Properties
Accessible surface: 482.399	Positive charged surface: 279.053	Negative charged surface: 203.346	Volume: 259.625
Hydrophobic surface: 403.609	Hydrophilic surface: 78.79

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.