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CHEMDIV-ZINC06720664

MMsINC code: MMs00999972

Type: Ionized
Formula: C₂₁H₁₉N₂O₅-

SMILES:

O1CCOc2c1cc(NC(=O)Cc1c3c(n(CC)c1C(=O)[O-])cccc3)cc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4747 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 379.392 g/mol	logS: -4.55983	SlogP: 2.24347	Reactive groups: 0

Topological Properties
Globularity: 0.0829596	Sterimol/B1: 2.47324	Sterimol/B2: 3.89467	Sterimol/B3: 4.23967
Sterimol/B4: 8.26372	Sterimol/L: 16.6721

Surface and Volume Properties
Accessible surface: 613.031	Positive charged surface: 383.492	Negative charged surface: 224.563	Volume: 347.625
Hydrophobic surface: 482.622	Hydrophilic surface: 130.409

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs00999971
CHEMDIV-ZINC06720664