MMsINC Database Search


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MMsINC code: MMs00042748

Type: Neutral
Formula: C₁₂H₁₅NO₃

SMILES:

Oc1cc(NC(=O)C)ccc1C(=O)CCC

InChI:

InChI=1/C12H15NO3/c1-3-4-11(15)10-6-5-9(7-12(10)16)13-8(2)14/h5-7,16H,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)=57.2341 kcal/mol

Physical Properties
Molecular Weight: 221.256 g/mol	logS: -2.26164	SlogP: 2.3334	Reactive groups: 0

Topological Properties
Globularity: 0.0213583	Sterimol/B1: 2.50239	Sterimol/B2: 2.52437	Sterimol/B3: 3.0632
Sterimol/B4: 5.23626	Sterimol/L: 15.929

Surface and Volume Properties
Accessible surface: 453.367	Positive charged surface: 295.867	Negative charged surface: 157.5	Volume: 216.5
Hydrophobic surface: 309.88	Hydrophilic surface: 143.487

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.