MMsINC Database Search


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MMsINC code: MMs00623260

Type: Neutral
Formula: C₁₆H₁₅NO₄

SMILES:

O(CC(=O)Nc1ccc(cc1)CC(O)=O)c1ccccc1

InChI:

InChI=1/C16H15NO4/c18-15(11-21-14-4-2-1-3-5-14)17-13-8-6-12(7-9-13)10-16(19)20/h1-9H,10-11H2,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1148 kcal/mol

Physical Properties
Molecular Weight: 285.299 g/mol	logS: -3.46256	SlogP: 2.33117	Reactive groups: 0

Topological Properties
Globularity: 0.0184923	Sterimol/B1: 3.05431	Sterimol/B2: 3.22195	Sterimol/B3: 3.94982
Sterimol/B4: 4.00091	Sterimol/L: 19.1973

Surface and Volume Properties
Accessible surface: 545.021	Positive charged surface: 323.765	Negative charged surface: 221.257	Volume: 271.625
Hydrophobic surface: 394.915	Hydrophilic surface: 150.106

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00623261
CHEMBRIDGE-ZINC00461955