MMsINC Database Search


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MMsINC code: MMs00449279

Type: Neutral
Formula: C₂₀H₁₄O₄

SMILES:

O1c2c(cccc2)C(O)=C(Cc2c3c(ccc2O)cccc3)C1=O

InChI:

InChI=1/C20H14O4/c21-17-10-9-12-5-1-2-6-13(12)15(17)11-16-19(22)14-7-3-4-8-18(14)24-20(16)23/h1-10,21-22H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.468 kcal/mol

Physical Properties
Molecular Weight: 318.328 g/mol	logS: -5.79997	SlogP: 3.97617	Reactive groups: 0

Topological Properties
Globularity: 0.109261	Sterimol/B1: 2.84497	Sterimol/B2: 3.10967	Sterimol/B3: 4.29815
Sterimol/B4: 6.60414	Sterimol/L: 14.4945

Surface and Volume Properties
Accessible surface: 512.375	Positive charged surface: 290.651	Negative charged surface: 212.837	Volume: 292.5
Hydrophobic surface: 419.472	Hydrophilic surface: 92.903

Pharmacophoric Properties
Hydrogen bond donors: 2	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.