MMsINC Database Search


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MMsINC code: MMs02971511

Type: Neutral
Formula: C₂₁H₂₀N₂O₅

SMILES:

O(CCOc1ccc(cc1)C=C1C(=O)NC(=O)NC1=O)c1c(cccc1C)C

InChI:

InChI=1/C21H20N2O5/c1-13-4-3-5-14(2)18(13)28-11-10-27-16-8-6-15(7-9-16)12-17-19(24)22-21(26)23-20(17)25/h3-9,12H,10-11H2,1-2H3,(H2,22,23,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7894 kcal/mol

Physical Properties
Molecular Weight: 380.4 g/mol	logS: -5.02714	SlogP: 2.51064	Reactive groups: 0

Topological Properties
Globularity: 0.0352582	Sterimol/B1: 2.42728	Sterimol/B2: 2.89962	Sterimol/B3: 4.31263
Sterimol/B4: 6.98043	Sterimol/L: 20.2161

Surface and Volume Properties
Accessible surface: 637.286	Positive charged surface: 386.137	Negative charged surface: 251.148	Volume: 354.625
Hydrophobic surface: 450.568	Hydrophilic surface: 186.718

Pharmacophoric Properties
Hydrogen bond donors: 2	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.