MMsINC Database Search


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MMsINC code: MMs03362038

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)=81.4449 kcal/mol

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

Topological Properties
Globularity: 0.144241	Sterimol/B1: 2.64871	Sterimol/B2: 2.75115	Sterimol/B3: 4.16691
Sterimol/B4: 6.43933	Sterimol/L: 13.5052

Surface and Volume Properties
Accessible surface: 503.251	Positive charged surface: 284.913	Negative charged surface: 218.339	Volume: 260.125
Hydrophobic surface: 407.747	Hydrophilic surface: 95.504

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.