MMsINC Database Search


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MMsINC code: MMs00666023

Type: Neutral
Formula: C₁₅H₁₃NO₄

SMILES:

O(CC(=O)Nc1ccccc1)c1ccccc1C(O)=O

InChI:

InChI=1/C15H13NO4/c17-14(16-11-6-2-1-3-7-11)10-20-13-9-5-4-8-12(13)15(18)19/h1-9H,10H2,(H,16,17)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.585 kcal/mol

Physical Properties
Molecular Weight: 271.272 g/mol	logS: -3.40109	SlogP: 2.4023	Reactive groups: 0

Topological Properties
Globularity: 0.0157561	Sterimol/B1: 2.6697	Sterimol/B2: 2.68948	Sterimol/B3: 4.60796
Sterimol/B4: 5.15244	Sterimol/L: 16.1918

Surface and Volume Properties
Accessible surface: 498.258	Positive charged surface: 296.239	Negative charged surface: 202.019	Volume: 250.625
Hydrophobic surface: 365.604	Hydrophilic surface: 132.654

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

MMs00666024
CHEMBRIDGE-ZINC01126985