MMsINC Database Search


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MMsINC code: MMs01617058

Type: Neutral
Formula: C₁₂H₁₁NO₄

SMILES:

O1c2c(C=C(/C(=N\O)/C)C1=O)cc(OC)cc2

InChI:

InChI=1/C12H11NO4/c1-7(13-15)10-6-8-5-9(16-2)3-4-11(8)17-12(10)14/h3-6,15H,1-2H3/b13-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9947 kcal/mol

Physical Properties
Molecular Weight: 233.223 g/mol	logS: -2.9849	SlogP: 1.8477	Reactive groups: 0

Topological Properties
Globularity: 0.0119766	Sterimol/B1: 2.00186	Sterimol/B2: 2.23999	Sterimol/B3: 2.55234
Sterimol/B4: 5.86362	Sterimol/L: 14.9721

Surface and Volume Properties
Accessible surface: 431.843	Positive charged surface: 274.934	Negative charged surface: 156.908	Volume: 211.25
Hydrophobic surface: 290.638	Hydrophilic surface: 141.205

Pharmacophoric Properties
Hydrogen bond donors: 1	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.