MMsINC Database Search


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MMsINC code: MMs00094637

Type: Neutral
Formula: C₁₈H₁₀O₄

SMILES:

O1\C(\c2c(cccc2)C1=O)=C/C=C\1/OC(=O)c2c/1cccc2

InChI:

InChI=1/C18H10O4/c19-17-13-7-3-1-5-11(13)15(21-17)9-10-16-12-6-2-4-8-14(12)18(20)22-16/h1-10H/b15-9-,16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2442 kcal/mol

Physical Properties
Molecular Weight: 290.274 g/mol	logS: -5.97064	SlogP: 3.4094	Reactive groups: 0

Topological Properties
Globularity: 8.75117e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09845	Sterimol/B3: 3.57425
Sterimol/B4: 6.64336	Sterimol/L: 16.8998

Surface and Volume Properties
Accessible surface: 515.455	Positive charged surface: 253.158	Negative charged surface: 262.297	Volume: 263.875
Hydrophobic surface: 386.144	Hydrophilic surface: 129.311

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.