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MMsINC code: MMs03506930

Type: Neutral
Formula: C₁₃H₁₇NO₅

SMILES:

O1CCCC1C=1CC2N(C(=O)C2C(O)C)C=1C(O)=O

InChI:

InChI=1/C13H17NO5/c1-6(15)10-8-5-7(9-3-2-4-19-9)11(13(17)18)14(8)12(10)16/h6,8-10,15H,2-5H2,1H3,(H,17,18)/t6-,8-,9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.65 kcal/mol

Physical Properties
Molecular Weight: 267.281 g/mol	logS: -0.98969	SlogP: 0.1156	Reactive groups: 0

Topological Properties
Globularity: 0.0935756	Sterimol/B1: 2.47354	Sterimol/B2: 3.60173	Sterimol/B3: 4.24423
Sterimol/B4: 5.839	Sterimol/L: 13.6628

Surface and Volume Properties
Accessible surface: 476.013	Positive charged surface: 309.718	Negative charged surface: 140.077	Volume: 241
Hydrophobic surface: 267.358	Hydrophilic surface: 208.655

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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

MMs03506931
PUBCHEM-ZINC06036959