MMsINC Database Search


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MMsINC code: MMs02268283

Type: Neutral
Formula: C₁₃H₁₁NO₅

SMILES:

O(C)C1=CC(=O)c2nc(ccc2C1=O)COC(=O)C

InChI:

InChI=1/C13H11NO5/c1-7(15)19-6-8-3-4-9-12(14-8)10(16)5-11(18-2)13(9)17/h3-5H,6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5105 kcal/mol

Physical Properties
Molecular Weight: 261.233 g/mol	logS: -2.17256	SlogP: 1.3204	Reactive groups: 1

Topological Properties
Globularity: 0.00938927	Sterimol/B1: 2.37721	Sterimol/B2: 2.5122	Sterimol/B3: 3.79592
Sterimol/B4: 4.95283	Sterimol/L: 16.8955

Surface and Volume Properties
Accessible surface: 477.938	Positive charged surface: 296.696	Negative charged surface: 181.242	Volume: 229.75
Hydrophobic surface: 309.636	Hydrophilic surface: 168.302

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.