MMsINC Database Search


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MMsINC code: MMs00576648

Type: Neutral
Formula: C₂₀H₂₀N₂O₆

SMILES:

O(C)c1cc2c([nH]cc2CCN2C=C(C(OC)=O)C(=O)C(=C2)C(OC)=O)cc1

InChI:

InChI=1/C20H20N2O6/c1-26-13-4-5-17-14(8-13)12(9-21-17)6-7-22-10-15(19(24)27-2)18(23)16(11-22)20(25)28-3/h4-5,8-11,21H,6-7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0317 kcal/mol

Physical Properties
Molecular Weight: 384.388 g/mol	logS: -3.51893	SlogP: 1.71747	Reactive groups: 1

Topological Properties
Globularity: 0.0155729	Sterimol/B1: 2.54984	Sterimol/B2: 2.94925	Sterimol/B3: 4.27004
Sterimol/B4: 7.94699	Sterimol/L: 18.0575

Surface and Volume Properties
Accessible surface: 668.161	Positive charged surface: 480.318	Negative charged surface: 182.284	Volume: 352.875
Hydrophobic surface: 494.405	Hydrophilic surface: 173.756

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.