MMsINC Database Search


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MMsINC code: MMs00763138

Type: Neutral
Formula: C₁₈H₁₅NO₂

SMILES:

O(C)c1cc(ccc1)\C=C\c1nc2c(cc1)cccc2O

InChI:

InChI=1/C18H15NO2/c1-21-16-6-2-4-13(12-16)8-10-15-11-9-14-5-3-7-17(20)18(14)19-15/h2-12,20H,1H3/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8458 kcal/mol

Physical Properties
Molecular Weight: 277.323 g/mol	logS: -4.06205	SlogP: 4.1194	Reactive groups: 0

Topological Properties
Globularity: 0.00322384	Sterimol/B1: 2.35856	Sterimol/B2: 2.39086	Sterimol/B3: 3.15031
Sterimol/B4: 6.05228	Sterimol/L: 17.3323

Surface and Volume Properties
Accessible surface: 536.489	Positive charged surface: 317.688	Negative charged surface: 213.266	Volume: 276.25
Hydrophobic surface: 459.946	Hydrophilic surface: 76.543

Pharmacophoric Properties
Hydrogen bond donors: 1	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.