MMsINC Database Search


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MMsINC code: MMs00493032

Type: Neutral
Formula: C₁₆H₁₃NO₅

SMILES:

O(C(=O)C)c1cc(ccc1)C(=O)Nc1ccccc1C(O)=O

InChI:

InChI=1/C16H13NO5/c1-10(18)22-12-6-4-5-11(9-12)15(19)17-14-8-3-2-7-13(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)=83.581 kcal/mol

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

Topological Properties
Globularity: 0.0139813	Sterimol/B1: 2.54467	Sterimol/B2: 3.19155	Sterimol/B3: 3.74208
Sterimol/B4: 6.23434	Sterimol/L: 16.3247

Surface and Volume Properties
Accessible surface: 527.067	Positive charged surface: 289.624	Negative charged surface: 237.442	Volume: 269.625
Hydrophobic surface: 370.807	Hydrophilic surface: 156.26

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

MMs00493033
CHEMBLOCK-ZINC00064175