MMsINC Database Search


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MMsINC code: MMs03250025

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

OC(=O)CC(NC(C)c1ccccc1)C

InChI:

InChI=1/C12H17NO2/c1-9(8-12(14)15)13-10(2)11-6-4-3-5-7-11/h3-7,9-10,13H,8H2,1-2H3,(H,14,15)/t9-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9276 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -1.65756	SlogP: 2.2959	Reactive groups: 0

Topological Properties
Globularity: 0.165153	Sterimol/B1: 3.10778	Sterimol/B2: 3.64353	Sterimol/B3: 3.7332
Sterimol/B4: 6.96791	Sterimol/L: 11.8781

Surface and Volume Properties
Accessible surface: 431.363	Positive charged surface: 279.492	Negative charged surface: 151.871	Volume: 217.375
Hydrophobic surface: 303.229	Hydrophilic surface: 128.134

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.