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MMsINC code: MMs01267713

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

O(CC(O)CN1CC1)c1ccccc1

InChI:

InChI=1/C11H15NO2/c13-10(8-12-6-7-12)9-14-11-4-2-1-3-5-11/h1-5,10,13H,6-9H2/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5237 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -1.27945	SlogP: 0.7419	Reactive groups: 1

Topological Properties
Globularity: 0.0506664	Sterimol/B1: 3.09151	Sterimol/B2: 3.39378	Sterimol/B3: 3.54437
Sterimol/B4: 4.43348	Sterimol/L: 14.6548

Surface and Volume Properties
Accessible surface: 439.805	Positive charged surface: 269.818	Negative charged surface: 169.986	Volume: 201.25
Hydrophobic surface: 381.474	Hydrophilic surface: 58.331

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01267714
ENAMINE-ZINC02638993