MMsINC Database Search


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MMsINC code: MMs02815503

Type: Neutral
Formula: C₁₂H₁₅NO₃

SMILES:

O1C(C1C(OC(C)(C)C)=O)c1ccncc1

InChI:

InChI=1/C12H15NO3/c1-12(2,3)16-11(14)10-9(15-10)8-4-6-13-7-5-8/h4-7,9-10H,1-3H3/t9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5003 kcal/mol

Physical Properties
Molecular Weight: 221.256 g/mol	logS: -1.78158	SlogP: 1.9587	Reactive groups: 1

Topological Properties
Globularity: 0.0755716	Sterimol/B1: 2.28313	Sterimol/B2: 3.49025	Sterimol/B3: 4.64689
Sterimol/B4: 4.92455	Sterimol/L: 13.587

Surface and Volume Properties
Accessible surface: 453.727	Positive charged surface: 311.86	Negative charged surface: 141.867	Volume: 221
Hydrophobic surface: 340.389	Hydrophilic surface: 113.338

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.