MMsINC Database Search


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MMsINC code: MMs02549790

Type: Neutral
Formula: C₁₂H₁₁NO₃

SMILES:

o1c(ccc1C(OC)=O)-c1cc(N)ccc1

InChI:

InChI=1/C12H11NO3/c1-15-12(14)11-6-5-10(16-11)8-3-2-4-9(13)7-8/h2-7H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8778 kcal/mol

Physical Properties
Molecular Weight: 217.224 g/mol	logS: -3.63424	SlogP: 2.3154	Reactive groups: 0

Topological Properties
Globularity: 0.00493838	Sterimol/B1: 2.3743	Sterimol/B2: 2.37482	Sterimol/B3: 3.03507
Sterimol/B4: 6.10955	Sterimol/L: 13.71

Surface and Volume Properties
Accessible surface: 442.965	Positive charged surface: 287.346	Negative charged surface: 155.619	Volume: 207.75
Hydrophobic surface: 329.311	Hydrophilic surface: 113.654

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.