MMsINC Database Search


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MMsINC code: MMs01538928

Type: Neutral
Formula: C₁₇H₁₃NO₂

SMILES:

Oc1cc(ccc1)\C=C\c1nc2c(cc1)cccc2O

InChI:

InChI=1/C17H13NO2/c19-15-5-1-3-12(11-15)7-9-14-10-8-13-4-2-6-16(20)17(13)18-14/h1-11,19-20H/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0343 kcal/mol

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

Topological Properties
Globularity: 0.00225311	Sterimol/B1: 2.18568	Sterimol/B2: 2.21706	Sterimol/B3: 3.95618
Sterimol/B4: 5.14788	Sterimol/L: 16.2525

Surface and Volume Properties
Accessible surface: 513.102	Positive charged surface: 276.68	Negative charged surface: 230.886	Volume: 256.75
Hydrophobic surface: 395.273	Hydrophilic surface: 117.829

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.