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MMsINC code: MMs03212099

Type: Neutral
Formula: C₂₀H₁₇NO₅

SMILES:

OC(=O)c1ccc(cc1C(=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)15-10-12(19(23)24)8-9-13(15)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)=78.7974 kcal/mol

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

Topological Properties
Globularity: 0.219193	Sterimol/B1: 3.58381	Sterimol/B2: 4.62991	Sterimol/B3: 5.91839
Sterimol/B4: 7.17208	Sterimol/L: 15.208

Surface and Volume Properties
Accessible surface: 565.98	Positive charged surface: 326.094	Negative charged surface: 236.658	Volume: 323.25
Hydrophobic surface: 352.359	Hydrophilic surface: 213.621

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

MMs03212100
PUBCHEM-ZINC05140356