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MMsINC code: MMs03683343

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

O(Cc1ccccc1)CC(N)C(=O)C

InChI:

InChI=1/C11H15NO2/c1-9(13)11(12)8-14-7-10-5-3-2-4-6-10/h2-6,11H,7-8,12H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9082 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -1.53115	SlogP: 1.3859	Reactive groups: 0

Topological Properties
Globularity: 0.0673004	Sterimol/B1: 2.66748	Sterimol/B2: 2.97663	Sterimol/B3: 3.47422
Sterimol/B4: 4.91597	Sterimol/L: 13.9598

Surface and Volume Properties
Accessible surface: 434.429	Positive charged surface: 276.746	Negative charged surface: 157.683	Volume: 202
Hydrophobic surface: 334.307	Hydrophilic surface: 100.122

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

MMs03683344
PUBCHEM-ZINC06357016