MMsINC Database Search


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MMsINC code: MMs00594195

Type: Neutral
Formula: C₁₆H₁₃NO₄

SMILES:

O1C(=Nc2c(cccc2)C1=O)c1ccc(OC)cc1OC

InChI:

InChI=1/C16H13NO4/c1-19-10-7-8-12(14(9-10)20-2)15-17-13-6-4-3-5-11(13)16(18)21-15/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.399 kcal/mol

Physical Properties
Molecular Weight: 283.283 g/mol	logS: -4.61592	SlogP: 2.9525	Reactive groups: 0

Topological Properties
Globularity: 0.0103432	Sterimol/B1: 2.42359	Sterimol/B2: 2.6582	Sterimol/B3: 4.15245
Sterimol/B4: 6.32725	Sterimol/L: 16.3489

Surface and Volume Properties
Accessible surface: 506.806	Positive charged surface: 340.309	Negative charged surface: 166.497	Volume: 259.75
Hydrophobic surface: 426.793	Hydrophilic surface: 80.013

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.