MMsINC Database Search


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MMsINC code: MMs02268282

Type: Neutral
Formula: C₁₁H₉NO₃

SMILES:

O(C)C1=CC(=O)c2nc(ccc2C1=O)C

InChI:

InChI=1/C11H9NO3/c1-6-3-4-7-10(12-6)8(13)5-9(15-2)11(7)14/h3-5H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2227 kcal/mol

Physical Properties
Molecular Weight: 203.197 g/mol	logS: -1.94394	SlogP: 1.29932	Reactive groups: 1

Topological Properties
Globularity: 0.0133718	Sterimol/B1: 2.37596	Sterimol/B2: 2.51196	Sterimol/B3: 3.56441
Sterimol/B4: 5.15678	Sterimol/L: 13.3473

Surface and Volume Properties
Accessible surface: 392.829	Positive charged surface: 239.954	Negative charged surface: 152.875	Volume: 184.625
Hydrophobic surface: 277.769	Hydrophilic surface: 115.06

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.