MMsINC Database Search


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MMsINC code: MMs00350856

Type: Neutral
Formula: C₂₃H₂₆N₂O₅

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)N(CC1=Cc2c(NC1=O)cc(cc2)C)CC

InChI:

InChI=1/C23H26N2O5/c1-6-25(13-17-10-15-8-7-14(2)9-18(15)24-22(17)26)23(27)16-11-19(28-3)21(30-5)20(12-16)29-4/h7-12H,6,13H2,1-5H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.661 kcal/mol

Physical Properties
Molecular Weight: 410.47 g/mol	logS: -5.01153	SlogP: 3.51862	Reactive groups: 0

Topological Properties
Globularity: 0.0914842	Sterimol/B1: 2.32305	Sterimol/B2: 3.9772	Sterimol/B3: 4.06002
Sterimol/B4: 10.1632	Sterimol/L: 17.8871

Surface and Volume Properties
Accessible surface: 674.869	Positive charged surface: 500.154	Negative charged surface: 174.715	Volume: 394.25
Hydrophobic surface: 552.617	Hydrophilic surface: 122.252

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.