MMsINC Database Search


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MMsINC code: MMs00734712

Type: Neutral
Formula: C₁₆H₁₅NO₂

SMILES:

O(Cc1ccc(cc1)C)c1ccc(cc1OC)C#N

InChI:

InChI=1/C16H15NO2/c1-12-3-5-13(6-4-12)11-19-15-8-7-14(10-17)9-16(15)18-2/h3-9H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4239 kcal/mol

Physical Properties
Molecular Weight: 253.301 g/mol	logS: -4.07839	SlogP: 3.7207	Reactive groups: 0

Topological Properties
Globularity: 0.0565826	Sterimol/B1: 3.61605	Sterimol/B2: 3.62045	Sterimol/B3: 4.84461
Sterimol/B4: 5.07388	Sterimol/L: 17.0338

Surface and Volume Properties
Accessible surface: 524.158	Positive charged surface: 323.861	Negative charged surface: 200.297	Volume: 258.875
Hydrophobic surface: 428.515	Hydrophilic surface: 95.643

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.