MMsINC Database Search


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MMsINC code: MMs02753745

Type: Neutral
Formula: C₁₃H₁₁NO₄

SMILES:

o1cccc1\C=N\OC(=O)c1ccc(OC)cc1

InChI:

InChI=1/C13H11NO4/c1-16-11-6-4-10(5-7-11)13(15)18-14-9-12-3-2-8-17-12/h2-9H,1H3/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8134 kcal/mol

Physical Properties
Molecular Weight: 245.234 g/mol	logS: -3.48417	SlogP: 2.4791	Reactive groups: 0

Topological Properties
Globularity: 0.00274649	Sterimol/B1: 2.37486	Sterimol/B2: 2.37524	Sterimol/B3: 2.60553
Sterimol/B4: 5.61524	Sterimol/L: 17.5894

Surface and Volume Properties
Accessible surface: 491.073	Positive charged surface: 289.18	Negative charged surface: 201.893	Volume: 228
Hydrophobic surface: 398.315	Hydrophilic surface: 92.758

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.