MMsINC Database Search


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MMsINC code: MMs00216683

Type: Neutral
Formula: C₂₀H₁₆N₂O₇

SMILES:

O(c1cc2c(cc1)C(=O)N(CCO)C2=O)c1cc2c(cc1)C(=O)N(CCO)C2=O

InChI:

InChI=1/C20H16N2O7/c23-7-5-21-17(25)13-3-1-11(9-15(13)19(21)27)29-12-2-4-14-16(10-12)20(28)22(6-8-24)18(14)26/h1-4,9-10,23-24H,5-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5515 kcal/mol

Physical Properties
Molecular Weight: 396.355 g/mol	logS: -3.86221	SlogP: 0.6555	Reactive groups: 0

Topological Properties
Globularity: 0.0681487	Sterimol/B1: 2.88895	Sterimol/B2: 3.2779	Sterimol/B3: 5.28539
Sterimol/B4: 7.05072	Sterimol/L: 17.9811

Surface and Volume Properties
Accessible surface: 634.013	Positive charged surface: 410.666	Negative charged surface: 223.346	Volume: 341
Hydrophobic surface: 397.678	Hydrophilic surface: 236.335

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.