MMsINC Database Search


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MMsINC code: MMs02677845

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

Oc1cc(NC(=O)C(C)(C)C)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5482 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -1.83769	SlogP: 2.3768	Reactive groups: 0

Topological Properties
Globularity: 0.0859265	Sterimol/B1: 2.73057	Sterimol/B2: 3.06338	Sterimol/B3: 4.10124
Sterimol/B4: 4.65871	Sterimol/L: 12.3593

Surface and Volume Properties
Accessible surface: 411.049	Positive charged surface: 258.934	Negative charged surface: 152.116	Volume: 196.625
Hydrophobic surface: 281.329	Hydrophilic surface: 129.72

Pharmacophoric Properties
Hydrogen bond donors: 2	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.