MMsINC Database Search


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MMsINC code: MMs03077365

Type: Neutral
Formula: C₁₇H₁₃NO₂

SMILES:

Oc1cc(ccc1O)\C=C\c1nc2c(cc1)cccc2

InChI:

InChI=1/C17H13NO2/c19-16-10-6-12(11-17(16)20)5-8-14-9-7-13-3-1-2-4-15(13)18-14/h1-11,19-20H/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.14 kcal/mol

Physical Properties
Molecular Weight: 263.296 g/mol	logS: -3.64972	SlogP: 3.8164	Reactive groups: 0

Topological Properties
Globularity: 0.00205657	Sterimol/B1: 2.11579	Sterimol/B2: 2.31337	Sterimol/B3: 3.59544
Sterimol/B4: 5.21521	Sterimol/L: 16.8062

Surface and Volume Properties
Accessible surface: 509.55	Positive charged surface: 271.734	Negative charged surface: 232.28	Volume: 257.625
Hydrophobic surface: 393.193	Hydrophilic surface: 116.357

Pharmacophoric Properties
Hydrogen bond donors: 2	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.