MMsINC Database Search


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MMsINC code: MMs02343579

Type: Neutral
Formula: C₁₉H₁₃NO₂

SMILES:

OC(=O)c1cc(n2c1-c1c(C=C2)cccc1)-c1ccccc1

InChI:

InChI=1/C19H13NO2/c21-19(22)16-12-17(14-7-2-1-3-8-14)20-11-10-13-6-4-5-9-15(13)18(16)20/h1-12H,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.637 kcal/mol

Physical Properties
Molecular Weight: 287.318 g/mol	logS: -4.87684	SlogP: 4.4616	Reactive groups: 0

Topological Properties
Globularity: 0.0130242	Sterimol/B1: 2.48976	Sterimol/B2: 2.90566	Sterimol/B3: 4.20222
Sterimol/B4: 6.76023	Sterimol/L: 14.9988

Surface and Volume Properties
Accessible surface: 503.626	Positive charged surface: 247.162	Negative charged surface: 256.464	Volume: 276.625
Hydrophobic surface: 406.504	Hydrophilic surface: 97.122

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

MMs02343580
NCID-ZINC01718207