MMsINC Database Search


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MMsINC code: MMs00042098

Type: Neutral
Formula: C₁₁H₇NO₄

SMILES:

O=C1N(C(=O)C=C1)c1cc(ccc1)C(O)=O

InChI:

InChI=1/C11H7NO4/c13-9-4-5-10(14)12(9)8-3-1-2-7(6-8)11(15)16/h1-6H,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7308 kcal/mol

Physical Properties
Molecular Weight: 217.18 g/mol	logS: -2.49235	SlogP: 0.8142	Reactive groups: 1

Topological Properties
Globularity: 7.66036e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10122	Sterimol/B3: 2.53419
Sterimol/B4: 6.25288	Sterimol/L: 12.806

Surface and Volume Properties
Accessible surface: 385.141	Positive charged surface: 181.572	Negative charged surface: 203.569	Volume: 187.25
Hydrophobic surface: 212.625	Hydrophilic surface: 172.516

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00042099
APOLLO-ZINC00031311