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MMsINC code: MMs00270172

Type: Neutral
Formula: C₁₅H₁₅NO₆

SMILES:

O=C1N(C(CCCC)C(O)=O)C(=O)c2c1cc(cc2)C(O)=O

InChI:

InChI=1/C15H15NO6/c1-2-3-4-11(15(21)22)16-12(17)9-6-5-8(14(19)20)7-10(9)13(16)18/h5-7,11H,2-4H2,1H3,(H,19,20)(H,21,22)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7285 kcal/mol

Physical Properties
Molecular Weight: 305.286 g/mol	logS: -3.45939	SlogP: 1.6242	Reactive groups: 0

Topological Properties
Globularity: 0.117902	Sterimol/B1: 2.10457	Sterimol/B2: 4.09583	Sterimol/B3: 4.28117
Sterimol/B4: 8.91458	Sterimol/L: 14.5739

Surface and Volume Properties
Accessible surface: 520.742	Positive charged surface: 304.419	Negative charged surface: 216.323	Volume: 269.75
Hydrophobic surface: 258.918	Hydrophilic surface: 261.824

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00270173
ASINEX-ZINC02360900