MMsINC Database Search


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MMsINC code: MMs02922076

Type: Neutral
Formula: C₁₂H₁₅NO₃

SMILES:

O(C(=O)C(=O)NCc1ccc(cc1)C)CC

InChI:

InChI=1/C12H15NO3/c1-3-16-12(15)11(14)13-8-10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9562 kcal/mol

Physical Properties
Molecular Weight: 221.256 g/mol	logS: -2.74031	SlogP: 1.44072	Reactive groups: 0

Topological Properties
Globularity: 0.0545739	Sterimol/B1: 2.88836	Sterimol/B2: 3.61767	Sterimol/B3: 3.62472
Sterimol/B4: 4.05703	Sterimol/L: 16.7757

Surface and Volume Properties
Accessible surface: 478.916	Positive charged surface: 303.972	Negative charged surface: 174.944	Volume: 222
Hydrophobic surface: 352.482	Hydrophilic surface: 126.434

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.