MMsINC Database Search


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MMsINC code: MMs01874991

Type: Neutral
Formula: C₁₈H₁₂O₄

SMILES:

O1C=C(\C=C\C(=O)c2ccc(O)cc2)C(=O)c2c1cccc2

InChI:

InChI=1/C18H12O4/c19-14-8-5-12(6-9-14)16(20)10-7-13-11-22-17-4-2-1-3-15(17)18(13)21/h1-11,19H/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.353 kcal/mol

Physical Properties
Molecular Weight: 292.29 g/mol	logS: -4.7345	SlogP: 3.2903	Reactive groups: 1

Topological Properties
Globularity: 0.00095022	Sterimol/B1: 2.10177	Sterimol/B2: 2.2355	Sterimol/B3: 4.04539
Sterimol/B4: 4.5326	Sterimol/L: 17.6652

Surface and Volume Properties
Accessible surface: 526.505	Positive charged surface: 253.189	Negative charged surface: 273.316	Volume: 270.25
Hydrophobic surface: 402.13	Hydrophilic surface: 124.375

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.