MMsINC Database Search


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MMsINC code: MMs02842560

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

OC(=O)C(NCc1ccccc1C)c1ccccc1

InChI:

InChI=1/C16H17NO2/c1-12-7-5-6-10-14(12)11-17-15(16(18)19)13-8-3-2-4-9-13/h2-10,15,17H,11H2,1H3,(H,18,19)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5237 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -3.36304	SlogP: 3.27242	Reactive groups: 0

Topological Properties
Globularity: 0.141617	Sterimol/B1: 3.3216	Sterimol/B2: 3.34838	Sterimol/B3: 4.50121
Sterimol/B4: 6.18439	Sterimol/L: 14.0412

Surface and Volume Properties
Accessible surface: 496.045	Positive charged surface: 283.25	Negative charged surface: 212.795	Volume: 259.375
Hydrophobic surface: 414.802	Hydrophilic surface: 81.243

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.