MMsINC Database Search


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MMsINC code: MMs02673025

Type: Neutral
Formula: C₁₀H₁₄N₂O₂

SMILES:

OC(CNC(=O)Nc1ccccc1)C

InChI:

InChI=1/C10H14N2O2/c1-8(13)7-11-10(14)12-9-5-3-2-4-6-9/h2-6,8,13H,7H2,1H3,(H2,11,12,14)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.9093 kcal/mol

Physical Properties
Molecular Weight: 194.234 g/mol	logS: -1.55286	SlogP: 1.1889	Reactive groups: 0

Topological Properties
Globularity: 0.0292621	Sterimol/B1: 2.55827	Sterimol/B2: 2.98927	Sterimol/B3: 3.40502
Sterimol/B4: 4.35867	Sterimol/L: 14.7325

Surface and Volume Properties
Accessible surface: 426.183	Positive charged surface: 280.333	Negative charged surface: 145.85	Volume: 193
Hydrophobic surface: 295.525	Hydrophilic surface: 130.658

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.