MMsINC Database Search


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MMsINC code: MMs02807689

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

O(C(C(=O)NCC)C)c1ccccc1

InChI:

InChI=1/C11H15NO2/c1-3-12-11(13)9(2)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,12,13)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1072 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -2.26225	SlogP: 1.59	Reactive groups: 0

Topological Properties
Globularity: 0.0635824	Sterimol/B1: 2.41613	Sterimol/B2: 3.43018	Sterimol/B3: 4.18147
Sterimol/B4: 4.4859	Sterimol/L: 14.5795

Surface and Volume Properties
Accessible surface: 429.819	Positive charged surface: 274.6	Negative charged surface: 155.219	Volume: 201.375
Hydrophobic surface: 340.337	Hydrophilic surface: 89.482

Pharmacophoric Properties
Hydrogen bond donors: 1	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.