MMsINC Database Search


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MMsINC code: MMs03226484

Type: Tautomer
Formula: C₁₀H₉NO₄

SMILES:

OC(=O)c1ccccc1N/C(/O)=C/C=O

InChI:

InChI=1/C10H9NO4/c12-6-5-9(13)11-8-4-2-1-3-7(8)10(14)15/h1-6,11,13H,(H,14,15)/b9-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3673 kcal/mol

Physical Properties
Molecular Weight: 207.185 g/mol	logS: -1.41915	SlogP: 1.395	Reactive groups: 1

Topological Properties
Globularity: 0.0168021	Sterimol/B1: 2.32997	Sterimol/B2: 2.415	Sterimol/B3: 3.19752
Sterimol/B4: 6.49468	Sterimol/L: 12.3785

Surface and Volume Properties
Accessible surface: 394.672	Positive charged surface: 226.014	Negative charged surface: 168.658	Volume: 182.375
Hydrophobic surface: 206.078	Hydrophilic surface: 188.594

Pharmacophoric Properties
Hydrogen bond donors: 5	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

search links for this molecule:

Parent related molecule:

MMs03226481
PUBCHEM-ZINC05234113