MMsINC Database Search


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MMsINC code: MMs01888871

Type: Neutral
Formula: C₁₂H₉NO₄

SMILES:

o1c(ccc1\C=N\O)-c1cc(ccc1)C(O)=O

InChI:

InChI=1/C12H9NO4/c14-12(15)9-3-1-2-8(6-9)11-5-4-10(17-11)7-13-16/h1-7,16H,(H,14,15)/b13-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8791 kcal/mol

Physical Properties
Molecular Weight: 231.207 g/mol	logS: -3.32236	SlogP: 2.4529	Reactive groups: 0

Topological Properties
Globularity: 1.90474e-07	Sterimol/B1: 2.09775	Sterimol/B2: 2.09781	Sterimol/B3: 2.77136
Sterimol/B4: 6.50767	Sterimol/L: 13.4873

Surface and Volume Properties
Accessible surface: 447.342	Positive charged surface: 246.133	Negative charged surface: 201.208	Volume: 206.875
Hydrophobic surface: 243.776	Hydrophilic surface: 203.566

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

MMs01888872
IBS-ZINC04690616