MMsINC Database Search


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MMsINC code: MMs01724775

Type: Neutral
Formula: C₁₂H₁₅NO₃

SMILES:

O1C(CNC1=O)COc1cc(cc(c1)C)C

InChI:

InChI=1/C12H15NO3/c1-8-3-9(2)5-10(4-8)15-7-11-6-13-12(14)16-11/h3-5,11H,6-7H2,1-2H3,(H,13,14)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.975 kcal/mol

Physical Properties
Molecular Weight: 221.256 g/mol	logS: -2.78133	SlogP: 1.79064	Reactive groups: 0

Topological Properties
Globularity: 0.0536094	Sterimol/B1: 2.055	Sterimol/B2: 3.34008	Sterimol/B3: 3.64177
Sterimol/B4: 7.15521	Sterimol/L: 13.5347

Surface and Volume Properties
Accessible surface: 455.509	Positive charged surface: 301.292	Negative charged surface: 154.217	Volume: 215
Hydrophobic surface: 342.421	Hydrophilic surface: 113.088

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.