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CHEMDIV-ZINC02456256

MMsINC code: MMs00876135

Type: Neutral
Formula: C₂₁H₂₀N₂O₅

SMILES:

O1c2c(OCC1CNC(=O)Cc1c3c(n(C)c1C(O)=O)cccc3)cccc2

InChI:

InChI=1/C21H20N2O5/c1-23-16-7-3-2-6-14(16)15(20(23)21(25)26)10-19(24)22-11-13-12-27-17-8-4-5-9-18(17)28-13/h2-9,13H,10-12H2,1H3,(H,22,24)(H,25,26)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0042 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 380.4 g/mol	logS: -3.94265	SlogP: 2.73437	Reactive groups: 0

Topological Properties
Globularity: 0.0480129	Sterimol/B1: 3.108	Sterimol/B2: 3.78792	Sterimol/B3: 4.18431
Sterimol/B4: 7.44133	Sterimol/L: 18.6905

Surface and Volume Properties
Accessible surface: 649.099	Positive charged surface: 427.159	Negative charged surface: 218.315	Volume: 350.625
Hydrophobic surface: 516.684	Hydrophilic surface: 132.415

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00876136
CHEMDIV-ZINC02456256