MMsINC Database Search


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MMsINC code: MMs00837609

Type: Neutral
Formula: C₁₆H₉NO₃

SMILES:

O1c2c(C=C(c3oc4c(n3)cccc4)C1=O)cccc2

InChI:

InChI=1/C16H9NO3/c18-16-11(9-10-5-1-3-7-13(10)20-16)15-17-12-6-2-4-8-14(12)19-15/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7964 kcal/mol

Physical Properties
Molecular Weight: 263.252 g/mol	logS: -5.01032	SlogP: 3.2874	Reactive groups: 0

Topological Properties
Globularity: 0.00190204	Sterimol/B1: 2.1982	Sterimol/B2: 2.44455	Sterimol/B3: 2.8451
Sterimol/B4: 5.65872	Sterimol/L: 15.9624

Surface and Volume Properties
Accessible surface: 474.952	Positive charged surface: 249.675	Negative charged surface: 225.277	Volume: 237.25
Hydrophobic surface: 379.786	Hydrophilic surface: 95.166

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.