MMsINC Database Search


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MMsINC code: MMs00002350

Type: Neutral
Formula: C₁₃H₁₅NO₂

SMILES:

O(C(=O)c1[nH]c2cc(ccc2c1)C(C)C)C

InChI:

InChI=1/C13H15NO2/c1-8(2)9-4-5-10-7-12(13(15)16-3)14-11(10)6-9/h4-8,14H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8484 kcal/mol

Physical Properties
Molecular Weight: 217.268 g/mol	logS: -3.71379	SlogP: 3.0779	Reactive groups: 0

Topological Properties
Globularity: 0.0467476	Sterimol/B1: 2.37451	Sterimol/B2: 3.01131	Sterimol/B3: 4.87472
Sterimol/B4: 4.90189	Sterimol/L: 14.6236

Surface and Volume Properties
Accessible surface: 457.886	Positive charged surface: 303.906	Negative charged surface: 148.387	Volume: 222.5
Hydrophobic surface: 343.7	Hydrophilic surface: 114.186

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.