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MMsINC code: MMs03287543

Type: Neutral
Formula: C₁₆H₁₅NO₂

SMILES:

OC(=O)C(Nc1ccccc1C=C)c1ccccc1

InChI:

InChI=1/C16H15NO2/c1-2-12-8-6-7-11-14(12)17-15(16(18)19)13-9-4-3-5-10-13/h2-11,15,17H,1H2,(H,18,19)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.06 kcal/mol

Physical Properties
Molecular Weight: 253.301 g/mol	logS: -3.72832	SlogP: 3.6629	Reactive groups: 0

Topological Properties
Globularity: 0.100842	Sterimol/B1: 2.52802	Sterimol/B2: 3.50185	Sterimol/B3: 3.98893
Sterimol/B4: 7.50483	Sterimol/L: 13.5494

Surface and Volume Properties
Accessible surface: 489.288	Positive charged surface: 249.038	Negative charged surface: 240.25	Volume: 255.125
Hydrophobic surface: 371.674	Hydrophilic surface: 117.614

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

MMs03287544
PUBCHEM-ZINC05498662