MMsINC Database Search


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MMsINC code: MMs00445713

Type: Neutral
Formula: C₁₂H₁₁NO₃

SMILES:

O1C(=O)C(=NC1=C)Cc1ccc(OC)cc1

InChI:

InChI=1/C12H11NO3/c1-8-13-11(12(14)16-8)7-9-3-5-10(15-2)6-4-9/h3-6H,1,7H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5245 kcal/mol

Physical Properties
Molecular Weight: 217.224 g/mol	logS: -3.39137	SlogP: 1.70667	Reactive groups: 1

Topological Properties
Globularity: 0.119562	Sterimol/B1: 2.097	Sterimol/B2: 3.77592	Sterimol/B3: 3.8209
Sterimol/B4: 6.59265	Sterimol/L: 13.1104

Surface and Volume Properties
Accessible surface: 438.235	Positive charged surface: 275.334	Negative charged surface: 162.901	Volume: 206.625
Hydrophobic surface: 296.104	Hydrophilic surface: 142.131

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

MMs00445715
AURORAFEINCHEMIE-ZINC00070568