MMsINC Database Search


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MMsINC code: MMs02497128

Type: Neutral
Formula: C₁₇H₁₃NO₂

SMILES:

Oc1ccccc1C(=O)\C=C/c1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H13NO2/c19-16-8-4-2-6-14(16)17(20)10-9-12-11-18-15-7-3-1-5-13(12)15/h1-11,18-19H/b10-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4083 kcal/mol

Physical Properties
Molecular Weight: 263.296 g/mol	logS: -3.89146	SlogP: 3.7696	Reactive groups: 1

Topological Properties
Globularity: 0.0564554	Sterimol/B1: 2.11291	Sterimol/B2: 3.4077	Sterimol/B3: 4.68951
Sterimol/B4: 4.84451	Sterimol/L: 15.6256

Surface and Volume Properties
Accessible surface: 490.44	Positive charged surface: 271.223	Negative charged surface: 215.156	Volume: 256.25
Hydrophobic surface: 399.033	Hydrophilic surface: 91.407

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.