MMsINC Database Search


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MMsINC code: MMs00189447

Type: Neutral
Formula: C₂₁H₂₀N₂O₅

SMILES:

O1c2cc(ccc2OC1)CNC(=O)C=1C(=O)N(c2c(cccc2)C=1O)CCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1431 kcal/mol

Physical Properties
Molecular Weight: 380.4 g/mol	logS: -4.21742	SlogP: 3.0238	Reactive groups: 0

Topological Properties
Globularity: 0.0637318	Sterimol/B1: 2.36796	Sterimol/B2: 3.22338	Sterimol/B3: 4.8602
Sterimol/B4: 8.93433	Sterimol/L: 18.1295

Surface and Volume Properties
Accessible surface: 638.808	Positive charged surface: 402.968	Negative charged surface: 235.84	Volume: 350.25
Hydrophobic surface: 455.99	Hydrophilic surface: 182.818

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.