MMsINC Database Search


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MMsINC code: MMs01678098

Type: Neutral
Formula: C₂₀H₁₉ClN₂O₅

SMILES:

Clc1ccccc1OCC(=O)N\N=C(/CC(=O)C(OC)=O)\c1ccc(cc1)C

InChI:

InChI=1/C20H19ClN2O5/c1-13-7-9-14(10-8-13)16(11-17(24)20(26)27-2)22-23-19(25)12-28-18-6-4-3-5-15(18)21/h3-10H,11-12H2,1-2H3,(H,23,25)/b22-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.909 kcal/mol

Physical Properties
Molecular Weight: 402.834 g/mol	logS: -5.74342	SlogP: 2.67992	Reactive groups: 0

Topological Properties
Globularity: 0.0202291	Sterimol/B1: 1.97098	Sterimol/B2: 2.84061	Sterimol/B3: 2.90355
Sterimol/B4: 12.8308	Sterimol/L: 18.3829

Surface and Volume Properties
Accessible surface: 688.532	Positive charged surface: 394.357	Negative charged surface: 294.175	Volume: 364.25
Hydrophobic surface: 562.088	Hydrophilic surface: 126.444

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.