MMsINC Database Search


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MMsINC code: MMs02664126

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

Oc1ccc(NC(=O)C(CC)C)cc1

InChI:

InChI=1/C11H15NO2/c1-3-8(2)11(14)12-9-4-6-10(13)7-5-9/h4-8,13H,3H2,1-2H3,(H,12,14)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1484 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -2.15114	SlogP: 2.3768	Reactive groups: 0

Topological Properties
Globularity: 0.03254	Sterimol/B1: 2.83424	Sterimol/B2: 2.95304	Sterimol/B3: 3.22289
Sterimol/B4: 4.44469	Sterimol/L: 14.0696

Surface and Volume Properties
Accessible surface: 416.238	Positive charged surface: 271.267	Negative charged surface: 144.971	Volume: 197.5
Hydrophobic surface: 289.168	Hydrophilic surface: 127.07

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

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.