MMsINC Database Search


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MMsINC code: MMs03362037

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

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

InChI:

InChI=1/C16H17NO2/c1-12(13-8-4-2-5-9-13)17-15(16(18)19)14-10-6-3-7-11-14/h2-12,15,17H,1H3,(H,18,19)/t12-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9072 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -3.21633	SlogP: 3.3541	Reactive groups: 0

Topological Properties
Globularity: 0.13862	Sterimol/B1: 1.969	Sterimol/B2: 3.20801	Sterimol/B3: 5.41935
Sterimol/B4: 6.20477	Sterimol/L: 14.3011

Surface and Volume Properties
Accessible surface: 505.221	Positive charged surface: 283.865	Negative charged surface: 221.356	Volume: 260.25
Hydrophobic surface: 405.195	Hydrophilic surface: 100.026

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.