MMsINC Database Search


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MMsINC code: MMs02633513

Type: Neutral
Formula: C₁₆H₁₁NO₄

SMILES:

O1C(=Nc2c(cccc2)C1=O)c1ccccc1OC(=O)C

InChI:

InChI=1/C16H11NO4/c1-10(18)20-14-9-5-3-7-12(14)15-17-13-8-4-2-6-11(13)16(19)21-15/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.035 kcal/mol

Physical Properties
Molecular Weight: 281.267 g/mol	logS: -4.86868	SlogP: 2.8606	Reactive groups: 0

Topological Properties
Globularity: 0.040909	Sterimol/B1: 2.35498	Sterimol/B2: 2.87644	Sterimol/B3: 3.3184
Sterimol/B4: 8.43359	Sterimol/L: 14.1974

Surface and Volume Properties
Accessible surface: 470.479	Positive charged surface: 247.738	Negative charged surface: 222.741	Volume: 257
Hydrophobic surface: 372.267	Hydrophilic surface: 98.212

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.