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MMsINC code: MMs02553145

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

O(C(=O)C(Cc1ccccc1)CN)C

InChI:

InChI=1/C11H15NO2/c1-14-11(13)10(8-12)7-9-5-3-2-4-6-9/h2-6,10H,7-8,12H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2276 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -1.27592	SlogP: 0.97697	Reactive groups: 0

Topological Properties
Globularity: 0.103764	Sterimol/B1: 3.09454	Sterimol/B2: 3.22123	Sterimol/B3: 3.45867
Sterimol/B4: 4.83949	Sterimol/L: 13.4784

Surface and Volume Properties
Accessible surface: 419.135	Positive charged surface: 304.801	Negative charged surface: 114.334	Volume: 198.375
Hydrophobic surface: 330.074	Hydrophilic surface: 89.061

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

MMs02553146
OAKWOOD-ZINC04312858