MMsINC Database Search


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MMsINC code: MMs00637141

Type: Neutral
Formula: C₂₁H₁₈O₅

SMILES:

O1c2cc(OCc3ccc(cc3)C(OC)=O)ccc2C2=C(CCC2)C1=O

InChI:

InChI=1/C21H18O5/c1-24-20(22)14-7-5-13(6-8-14)12-25-15-9-10-17-16-3-2-4-18(16)21(23)26-19(17)11-15/h5-11H,2-4,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.807 kcal/mol

Physical Properties
Molecular Weight: 350.37 g/mol	logS: -5.73154	SlogP: 4.1751	Reactive groups: 0

Topological Properties
Globularity: 0.0290686	Sterimol/B1: 2.74957	Sterimol/B2: 4.2709	Sterimol/B3: 4.42292
Sterimol/B4: 4.57743	Sterimol/L: 20.6265

Surface and Volume Properties
Accessible surface: 621.127	Positive charged surface: 399.86	Negative charged surface: 221.267	Volume: 329.375
Hydrophobic surface: 507.777	Hydrophilic surface: 113.35

Pharmacophoric Properties
Hydrogen bond donors: 0	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.