MMsINC Database Search


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MMsINC code: MMs00511496

Type: Neutral
Formula: C₂₁H₁₈N₂O₇

SMILES:

O=C1N(C(=O)CC1)c1ccc(cc1)C(OCC(=O)Nc1cc(ccc1)C(OC)=O)=O

InChI:

InChI=1/C21H18N2O7/c1-29-20(27)14-3-2-4-15(11-14)22-17(24)12-30-21(28)13-5-7-16(8-6-13)23-18(25)9-10-19(23)26/h2-8,11H,9-10,12H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.544 kcal/mol

Physical Properties
Molecular Weight: 410.382 g/mol	logS: -4.54086	SlogP: 1.9221	Reactive groups: 0

Topological Properties
Globularity: 0.0195971	Sterimol/B1: 1.969	Sterimol/B2: 2.91512	Sterimol/B3: 3.92725
Sterimol/B4: 9.3429	Sterimol/L: 19.8656

Surface and Volume Properties
Accessible surface: 697.428	Positive charged surface: 423	Negative charged surface: 274.428	Volume: 365.375
Hydrophobic surface: 493.832	Hydrophilic surface: 203.596

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.