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MMsINC code: MMs01290531

Type: Neutral
Formula: C₁₂H₉NO₆

SMILES:

O=C1N(CCC(O)=O)C(=O)c2c1cc(cc2)C(O)=O

InChI:

InChI=1/C12H9NO6/c14-9(15)3-4-13-10(16)7-2-1-6(12(18)19)5-8(7)11(13)17/h1-2,5H,3-4H2,(H,14,15)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.454 kcal/mol

Physical Properties
Molecular Weight: 263.205 g/mol	logS: -1.78189	SlogP: 0.4555	Reactive groups: 0

Topological Properties
Globularity: 0.0362387	Sterimol/B1: 2.96392	Sterimol/B2: 3.07561	Sterimol/B3: 3.16484
Sterimol/B4: 4.98317	Sterimol/L: 15.8779

Surface and Volume Properties
Accessible surface: 449.017	Positive charged surface: 244.594	Negative charged surface: 204.423	Volume: 217.25
Hydrophobic surface: 180.074	Hydrophilic surface: 268.943

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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:

Ions/Tautomers related molecules

MMs01290532
ENAMINE-ZINC03111347