MMsINC Database Search


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MMsINC code: MMs00168822

Type: Neutral
Formula: C₂₁H₂₀N₂O₇

SMILES:

O(C)c1cc2c(NC(=O)C(C(=O)Nc3ccc(cc3)C(OCC)=O)=C2O)cc1OC

InChI:

InChI=1/C21H20N2O7/c1-4-30-21(27)11-5-7-12(8-6-11)22-19(25)17-18(24)13-9-15(28-2)16(29-3)10-14(13)23-20(17)26/h5-10H,4H2,1-3H3,(H,22,25)(H2,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.723 kcal/mol

Physical Properties
Molecular Weight: 412.398 g/mol	logS: -4.70499	SlogP: 2.7404	Reactive groups: 0

Topological Properties
Globularity: 0.013414	Sterimol/B1: 2.46915	Sterimol/B2: 3.8569	Sterimol/B3: 3.86691
Sterimol/B4: 6.68067	Sterimol/L: 22.5807

Surface and Volume Properties
Accessible surface: 691.384	Positive charged surface: 474.058	Negative charged surface: 217.326	Volume: 367.75
Hydrophobic surface: 482.474	Hydrophilic surface: 208.91

Pharmacophoric Properties
Hydrogen bond donors: 3	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.