MMsINC Database Search


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MMsINC code: MMs02713879

Type: Neutral
Formula: C₁₆H₁₅NO₄

SMILES:

O(CC)c1ccccc1C(=O)Nc1ccccc1C(O)=O

InChI:

InChI=1/C16H15NO4/c1-2-21-14-10-6-4-8-12(14)15(18)17-13-9-5-3-7-11(13)16(19)20/h3-10H,2H2,1H3,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7909 kcal/mol

Physical Properties
Molecular Weight: 285.299 g/mol	logS: -3.70186	SlogP: 3.0358	Reactive groups: 0

Topological Properties
Globularity: 0.0344187	Sterimol/B1: 2.12427	Sterimol/B2: 2.35846	Sterimol/B3: 3.40788
Sterimol/B4: 8.55414	Sterimol/L: 13.5795

Surface and Volume Properties
Accessible surface: 517.203	Positive charged surface: 321.586	Negative charged surface: 195.617	Volume: 267
Hydrophobic surface: 385.537	Hydrophilic surface: 131.666

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

MMs02713880
PUBCHEM-ZINC00616090