MMsINC Database Search


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MMsINC code: MMs03427631

Type: Neutral
Formula: C₂₀H₁₈O₅

SMILES:

O1c2c(cccc2)C(O)=C(CC(C(=O)C)c2ccccc2OC)C1=O

InChI:

InChI=1/C20H18O5/c1-12(21)15(13-7-3-5-9-17(13)24-2)11-16-19(22)14-8-4-6-10-18(14)25-20(16)23/h3-10,15,22H,11H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.968 kcal/mol

Physical Properties
Molecular Weight: 338.359 g/mol	logS: -4.42961	SlogP: 3.6462	Reactive groups: 0

Topological Properties
Globularity: 0.0776744	Sterimol/B1: 2.39627	Sterimol/B2: 4.0135	Sterimol/B3: 5.46807
Sterimol/B4: 5.63985	Sterimol/L: 16.1932

Surface and Volume Properties
Accessible surface: 555.987	Positive charged surface: 327.338	Negative charged surface: 228.65	Volume: 316.5
Hydrophobic surface: 456.059	Hydrophilic surface: 99.928

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.