MMsINC Database Search


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MMsINC code: MMs00762835

Type: Neutral
Formula: C₁₂H₉NO₅

SMILES:

O1CCOc2c1cc1c(NC=C(C(O)=O)C1=O)c2

InChI:

InChI=1/C12H9NO5/c14-11-6-3-9-10(18-2-1-17-9)4-8(6)13-5-7(11)12(15)16/h3-5H,1-2H2,(H,13,14)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4383 kcal/mol

Physical Properties
Molecular Weight: 247.206 g/mol	logS: -2.16269	SlogP: 1.0345	Reactive groups: 1

Topological Properties
Globularity: 0.0147922	Sterimol/B1: 2.63202	Sterimol/B2: 2.86942	Sterimol/B3: 2.95153
Sterimol/B4: 5.34735	Sterimol/L: 13.846

Surface and Volume Properties
Accessible surface: 419.693	Positive charged surface: 277.433	Negative charged surface: 142.261	Volume: 207.25
Hydrophobic surface: 248.835	Hydrophilic surface: 170.858

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00762836
CHEMBRIDGE-ZINC04135714