MMsINC Database Search


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MMsINC code: MMs02192496

Type: Neutral
Formula: C₂₀H₁₃NO₄

SMILES:

O1C(=N\C(=C/C2=COc3c(cccc3)C2=O)\C1=O)c1ccc(cc1)C

InChI:

InChI=1/C20H13NO4/c1-12-6-8-13(9-7-12)19-21-16(20(23)25-19)10-14-11-24-17-5-3-2-4-15(17)18(14)22/h2-11H,1H3/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.338 kcal/mol

Physical Properties
Molecular Weight: 331.327 g/mol	logS: -6.66387	SlogP: 3.34152	Reactive groups: 1

Topological Properties
Globularity: 0.0143391	Sterimol/B1: 2.66778	Sterimol/B2: 3.13309	Sterimol/B3: 3.91682
Sterimol/B4: 4.1069	Sterimol/L: 19.4646

Surface and Volume Properties
Accessible surface: 567.706	Positive charged surface: 302.557	Negative charged surface: 265.15	Volume: 304
Hydrophobic surface: 463.662	Hydrophilic surface: 104.044

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.