MMsINC Database Search


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MMsINC code: MMs00585293

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

O(CCC(C)C)c1ccccc1C(=O)N

InChI:

InChI=1/C12H17NO2/c1-9(2)7-8-15-11-6-4-3-5-10(11)12(13)14/h3-6,9H,7-8H2,1-2H3,(H2,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4483 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -3.2468	SlogP: 2.2104	Reactive groups: 0

Topological Properties
Globularity: 0.0392911	Sterimol/B1: 2.36672	Sterimol/B2: 3.71997	Sterimol/B3: 3.8375
Sterimol/B4: 5.84571	Sterimol/L: 13.3076

Surface and Volume Properties
Accessible surface: 442.085	Positive charged surface: 297.244	Negative charged surface: 144.841	Volume: 216.5
Hydrophobic surface: 303.517	Hydrophilic surface: 138.568

Pharmacophoric Properties
Hydrogen bond donors: 1	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.