MMsINC Database Search


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MMsINC code: MMs00255488

Type: Neutral
Formula: C₁₂H₁₅NO₃

SMILES:

O(C(=O)C(=O)Nc1ccccc1CC)CC

InChI:

InChI=1/C12H15NO3/c1-3-9-7-5-6-8-10(9)13-11(14)12(15)16-4-2/h5-8H,3-4H2,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1401 kcal/mol

Physical Properties
Molecular Weight: 221.256 g/mol	logS: -2.99804	SlogP: 1.75057	Reactive groups: 0

Topological Properties
Globularity: 0.0354004	Sterimol/B1: 2.22139	Sterimol/B2: 2.54466	Sterimol/B3: 3.48539
Sterimol/B4: 7.52551	Sterimol/L: 14.4608

Surface and Volume Properties
Accessible surface: 465.055	Positive charged surface: 290.639	Negative charged surface: 174.416	Volume: 220.25
Hydrophobic surface: 340.198	Hydrophilic surface: 124.857

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.