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MMsINC code: MMs02984529

Type: Neutral
Formula: C₁₅H₁₆NO₄+

SMILES:

O(CC(O)C[n+]1cc(ccc1)C(O)=O)c1ccccc1

InChI:

InChI=1/C15H15NO4/c17-13(11-20-14-6-2-1-3-7-14)10-16-8-4-5-12(9-16)15(18)19/h1-9,13,17H,10-11H2/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3422 kcal/mol

Physical Properties
Molecular Weight: 274.296 g/mol	logS: -1.60794	SlogP: 1.3786	Reactive groups: 0

Topological Properties
Globularity: 0.0586981	Sterimol/B1: 3.46744	Sterimol/B2: 4.03526	Sterimol/B3: 4.11194
Sterimol/B4: 4.50604	Sterimol/L: 17.2753

Surface and Volume Properties
Accessible surface: 525.954	Positive charged surface: 331.178	Negative charged surface: 194.776	Volume: 261.25
Hydrophobic surface: 357.243	Hydrophilic surface: 168.711

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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

MMs02984530
PUBCHEM-ZINC03040244