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MMsINC code: MMs02647826

Type: Neutral
Formula: C₁₆H₁₃NO₅

SMILES:

O(C(=O)C)c1ccc(cc1)C(=O)Nc1ccccc1C(O)=O

InChI:

InChI=1/C16H13NO5/c1-10(18)22-12-8-6-11(7-9-12)15(19)17-14-5-3-2-4-13(14)16(20)21/h2-9H,1H3,(H,17,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1545 kcal/mol

Physical Properties
Molecular Weight: 299.282 g/mol	logS: -3.67779	SlogP: 2.5624	Reactive groups: 0

Topological Properties
Globularity: 0.0159723	Sterimol/B1: 2.99177	Sterimol/B2: 3.15229	Sterimol/B3: 4.81706
Sterimol/B4: 4.88944	Sterimol/L: 17.23

Surface and Volume Properties
Accessible surface: 526.411	Positive charged surface: 289.778	Negative charged surface: 236.633	Volume: 270.25
Hydrophobic surface: 370.707	Hydrophilic surface: 155.704

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

MMs02647827
PUBCHEM-ZINC00264095