MMsINC Database Search


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MMsINC code: MMs02304447

Type: Neutral
Formula: C₁₄H₁₅NO₂

SMILES:

Oc1ccc(cc1)C(O)C(N)c1ccccc1

InChI:

InChI=1/C14H15NO2/c15-13(10-4-2-1-3-5-10)14(17)11-6-8-12(16)9-7-11/h1-9,13-14,16-17H,15H2/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6844 kcal/mol

Physical Properties
Molecular Weight: 229.279 g/mol	logS: -2.25321	SlogP: 2.3166	Reactive groups: 0

Topological Properties
Globularity: 0.0454089	Sterimol/B1: 3.06891	Sterimol/B2: 3.56515	Sterimol/B3: 3.59299
Sterimol/B4: 3.61977	Sterimol/L: 14.9025

Surface and Volume Properties
Accessible surface: 448.871	Positive charged surface: 253.535	Negative charged surface: 195.336	Volume: 228
Hydrophobic surface: 331.599	Hydrophilic surface: 117.272

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.