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MMsINC code: MMs02402203

Type: Neutral
Formula: C₁₆H₁₈NO₂-

SMILES:

O(C)c1cc(ccc1O)\C=C/[C-]1N(C=CC=C1)CC

InChI:

InChI=1/C16H18NO2/c1-3-17-11-5-4-6-14(17)9-7-13-8-10-15(18)16(12-13)19-2/h4-12,18H,3H2,1-2H3/q-1/b9-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.031 kcal/mol

Physical Properties
Molecular Weight: 256.325 g/mol	logS: -2.68656	SlogP: 3.35139	Reactive groups: 0

Topological Properties
Globularity: 0.127664	Sterimol/B1: 3.35689	Sterimol/B2: 3.92781	Sterimol/B3: 4.38501
Sterimol/B4: 5.8439	Sterimol/L: 13.0383

Surface and Volume Properties
Accessible surface: 479.364	Positive charged surface: 329.986	Negative charged surface: 149.378	Volume: 263.625
Hydrophobic surface: 381.391	Hydrophilic surface: 97.973

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 1	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.