MMsINC Database Search


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MMsINC code: MMs03089147

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

OC(=O)c1ccc(N)cc1C(C)(C)C

InChI:

InChI=1/C11H15NO2/c1-11(2,3)9-6-7(12)4-5-8(9)10(13)14/h4-6H,12H2,1-3H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.647 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -3.09474	SlogP: 2.2645	Reactive groups: 0

Topological Properties
Globularity: 0.147847	Sterimol/B1: 1.969	Sterimol/B2: 3.39243	Sterimol/B3: 3.64846
Sterimol/B4: 7.53969	Sterimol/L: 10.4359

Surface and Volume Properties
Accessible surface: 383.649	Positive charged surface: 254.369	Negative charged surface: 129.28	Volume: 192.375
Hydrophobic surface: 207.957	Hydrophilic surface: 175.692

Pharmacophoric Properties
Hydrogen bond donors: 3	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.