MMsINC Database Search


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MMsINC code: MMs01872203

Type: Neutral
Formula: C₁₈H₁₂O₃

SMILES:

O1c2c(C=C(C(=O)\C=C\c3ccccc3)C1=O)cccc2

InChI:

InChI=1/C18H12O3/c19-16(11-10-13-6-2-1-3-7-13)15-12-14-8-4-5-9-17(14)21-18(15)20/h1-12H/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.228 kcal/mol

Physical Properties
Molecular Weight: 276.291 g/mol	logS: -5.38566	SlogP: 3.2715	Reactive groups: 1

Topological Properties
Globularity: 0.00144465	Sterimol/B1: 2.24437	Sterimol/B2: 2.36294	Sterimol/B3: 3.23896
Sterimol/B4: 5.23858	Sterimol/L: 17.0487

Surface and Volume Properties
Accessible surface: 518.949	Positive charged surface: 250.556	Negative charged surface: 268.393	Volume: 266.125
Hydrophobic surface: 433.037	Hydrophilic surface: 85.912

Pharmacophoric Properties
Hydrogen bond donors: 0	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.