MMsINC Database Search


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MMsINC code: MMs00275983

Type: Neutral
Formula: C₁₃H₁₅NO₃

SMILES:

o1c2c(cccc2)c(C)c1C(=O)NCCOC

InChI:

InChI=1/C13H15NO3/c1-9-10-5-3-4-6-11(10)17-12(9)13(15)14-7-8-16-2/h3-6H,7-8H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4987 kcal/mol

Physical Properties
Molecular Weight: 233.267 g/mol	logS: -3.43237	SlogP: 2.11742	Reactive groups: 0

Topological Properties
Globularity: 0.0234667	Sterimol/B1: 1.969	Sterimol/B2: 2.73092	Sterimol/B3: 3.0928
Sterimol/B4: 7.3744	Sterimol/L: 15.1885

Surface and Volume Properties
Accessible surface: 479.206	Positive charged surface: 343.062	Negative charged surface: 130.216	Volume: 229.625
Hydrophobic surface: 425.121	Hydrophilic surface: 54.085

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.