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MMsINC code: MMs03207748

Type: Neutral
Formula: C₂₀H₁₆O₄

SMILES:

Oc1c2c(ccc1)C(c1c(C2=O)c(O)ccc1)C(=O)\C=C\C=C\C

InChI:

InChI=1/C20H16O4/c1-2-3-4-9-14(21)17-12-7-5-10-15(22)18(12)20(24)19-13(17)8-6-11-16(19)23/h2-11,17,22-23H,1H3/b3-2+,9-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.622 kcal/mol

Physical Properties
Molecular Weight: 320.344 g/mol	logS: -5.05648	SlogP: 3.4755	Reactive groups: 1

Topological Properties
Globularity: 0.0909949	Sterimol/B1: 2.90631	Sterimol/B2: 3.87858	Sterimol/B3: 5.33532
Sterimol/B4: 6.9335	Sterimol/L: 15.6344

Surface and Volume Properties
Accessible surface: 559.38	Positive charged surface: 315.498	Negative charged surface: 243.882	Volume: 304.375
Hydrophobic surface: 411.818	Hydrophilic surface: 147.562

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.