MMsINC Database Search


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MMsINC code: MMs00839901

Type: Neutral
Formula: C₁₇H₁₂O₂

SMILES:

O1c2c(cccc2)C(=O)C=C1\C=C\c1ccccc1

InChI:

InChI=1/C17H12O2/c18-16-12-14(11-10-13-6-2-1-3-7-13)19-17-9-5-4-8-15(16)17/h1-12H/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4528 kcal/mol

Physical Properties
Molecular Weight: 248.281 g/mol	logS: -5.05431	SlogP: 3.859	Reactive groups: 1

Topological Properties
Globularity: 4.43156e-07	Sterimol/B1: 2.0984	Sterimol/B2: 2.10244	Sterimol/B3: 4.0585
Sterimol/B4: 4.99528	Sterimol/L: 16.2703

Surface and Volume Properties
Accessible surface: 489.58	Positive charged surface: 243.357	Negative charged surface: 246.223	Volume: 245.5
Hydrophobic surface: 446.448	Hydrophilic surface: 43.132

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.