MMsINC Database Search


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MMsINC code: MMs01273613

Type: Neutral
Formula: C₁₃H₁₅NO₂

SMILES:

O=C(C)c1cc(NC(=O)C2CC2C)ccc1

InChI:

InChI=1/C13H15NO2/c1-8-6-12(8)13(16)14-11-5-3-4-10(7-11)9(2)15/h3-5,7-8,12H,6H2,1-2H3,(H,14,16)/t8-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.474 kcal/mol

Physical Properties
Molecular Weight: 217.268 g/mol	logS: -2.72332	SlogP: 2.4837	Reactive groups: 0

Topological Properties
Globularity: 0.0350294	Sterimol/B1: 2.43739	Sterimol/B2: 3.10314	Sterimol/B3: 3.84907
Sterimol/B4: 5.93325	Sterimol/L: 13.9935

Surface and Volume Properties
Accessible surface: 460.915	Positive charged surface: 276.251	Negative charged surface: 184.664	Volume: 221.625
Hydrophobic surface: 359.719	Hydrophilic surface: 101.196

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

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.