MMsINC Database Search


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MMsINC code: MMs00815597

Type: Neutral
Formula: C₂₀H₂₀N₂O₆

SMILES:

O(C(=O)C)c1ccc(cc1OC)\C=C(\NC(=O)C)/C(=O)Nc1cc(O)ccc1

InChI:

InChI=1/C20H20N2O6/c1-12(23)21-17(20(26)22-15-5-4-6-16(25)11-15)9-14-7-8-18(28-13(2)24)19(10-14)27-3/h4-11,25H,1-3H3,(H,21,23)(H,22,26)/b17-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.884 kcal/mol

Physical Properties
Molecular Weight: 384.388 g/mol	logS: -4.14812	SlogP: 2.4418	Reactive groups: 0

Topological Properties
Globularity: 0.03091	Sterimol/B1: 2.1056	Sterimol/B2: 2.85474	Sterimol/B3: 3.77915
Sterimol/B4: 8.85448	Sterimol/L: 19.3369

Surface and Volume Properties
Accessible surface: 662.828	Positive charged surface: 404.103	Negative charged surface: 258.725	Volume: 353.5
Hydrophobic surface: 498.254	Hydrophilic surface: 164.574

Pharmacophoric Properties
Hydrogen bond donors: 3	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.