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MMsINC code: MMs03212102

Type: Ionized
Formula: C₂₀H₁₅NO₅-2

SMILES:

O=C(c1ccc(cc1C(=O)[O-])C(=O)[O-])c1c2c(n(CC)c1C)cccc2

InChI:

InChI=1/C20H17NO5/c1-3-21-11(2)17(14-6-4-5-7-16(14)21)18(22)13-9-8-12(19(23)24)10-15(13)20(25)26/h4-10H,3H2,1-2H3,(H,23,24)(H,25,26)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8916 kcal/mol

Physical Properties
Molecular Weight: 349.342 g/mol	logS: -4.7419	SlogP: 1.19402	Reactive groups: 0

Topological Properties
Globularity: 0.111976	Sterimol/B1: 3.24262	Sterimol/B2: 4.31455	Sterimol/B3: 5.46088
Sterimol/B4: 6.2707	Sterimol/L: 16.1525

Surface and Volume Properties
Accessible surface: 554.21	Positive charged surface: 264.842	Negative charged surface: 286.603	Volume: 320.625
Hydrophobic surface: 352.842	Hydrophilic surface: 201.368

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 4	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:

MMs03212101
PUBCHEM-ZINC05140358