MMsINC Database Search


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MMsINC code: MMs01662737

Type: Neutral
Formula: C₁₉H₁₆Cl₂N₂O₃

SMILES:

Clc1c(NC(=O)COC(=O)Cc2c3c([nH]c2)cccc3)c(Cl)ccc1C

InChI:

InChI=1/C19H16Cl2N2O3/c1-11-6-7-14(20)19(18(11)21)23-16(24)10-26-17(25)8-12-9-22-15-5-3-2-4-13(12)15/h2-7,9,22H,8,10H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.317 kcal/mol

Physical Properties
Molecular Weight: 391.254 g/mol	logS: -5.74346	SlogP: 4.50749	Reactive groups: 1

Topological Properties
Globularity: 0.026153	Sterimol/B1: 2.7609	Sterimol/B2: 3.06691	Sterimol/B3: 3.7018
Sterimol/B4: 7.48804	Sterimol/L: 18.9078

Surface and Volume Properties
Accessible surface: 643.894	Positive charged surface: 325.65	Negative charged surface: 314.541	Volume: 341.125
Hydrophobic surface: 524.737	Hydrophilic surface: 119.157

Pharmacophoric Properties
Hydrogen bond donors: 2	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.