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MMsINC code: MMs03212101

Type: Neutral
Formula: C₂₀H₁₇NO₅

SMILES:

OC(=O)c1cc(ccc1C(=O)c1c2c(n(CC)c1C)cccc2)C(O)=O

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4087 kcal/mol

Physical Properties
Molecular Weight: 351.358 g/mol	logS: -4.221	SlogP: 3.86342	Reactive groups: 0

Topological Properties
Globularity: 0.147185	Sterimol/B1: 2.94133	Sterimol/B2: 4.75239	Sterimol/B3: 5.7848
Sterimol/B4: 6.46196	Sterimol/L: 16.125

Surface and Volume Properties
Accessible surface: 569.228	Positive charged surface: 324.358	Negative charged surface: 241.963	Volume: 322.125
Hydrophobic surface: 353.342	Hydrophilic surface: 215.886

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03212102
PUBCHEM-ZINC05140358