MMsINC Database Search


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MMsINC code: MMs01565513

Type: Neutral
Formula: C₂₀H₂₀N₂O₅

SMILES:

O(C(=O)c1cc(NC(=O)C)ccc1)C(C(=O)Nc1cc(ccc1)C(=O)C)C

InChI:

InChI=1/C20H20N2O5/c1-12(23)15-6-4-9-18(10-15)22-19(25)13(2)27-20(26)16-7-5-8-17(11-16)21-14(3)24/h4-11,13H,1-3H3,(H,21,24)(H,22,25)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.564 kcal/mol

Physical Properties
Molecular Weight: 368.389 g/mol	logS: -4.61197	SlogP: 3.0316	Reactive groups: 0

Topological Properties
Globularity: 0.0347322	Sterimol/B1: 2.21816	Sterimol/B2: 2.98315	Sterimol/B3: 4.83327
Sterimol/B4: 8.26511	Sterimol/L: 19.5585

Surface and Volume Properties
Accessible surface: 662.089	Positive charged surface: 376.145	Negative charged surface: 285.944	Volume: 347.375
Hydrophobic surface: 482.018	Hydrophilic surface: 180.071

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.