MMsINC Database Search


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MMsINC code: MMs02044260

Type: Neutral
Formula: C₂₁H₁₈O₅

SMILES:

O1c2c(ccc(OC(=O)C3CC3)c2)C(C)=C(c2ccc(OC)cc2)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.026 kcal/mol

Physical Properties
Molecular Weight: 350.37 g/mol	logS: -5.58429	SlogP: 3.8603	Reactive groups: 0

Topological Properties
Globularity: 0.0394324	Sterimol/B1: 2.08389	Sterimol/B2: 2.28122	Sterimol/B3: 4.8327
Sterimol/B4: 5.72039	Sterimol/L: 20.3418

Surface and Volume Properties
Accessible surface: 608.375	Positive charged surface: 363.769	Negative charged surface: 244.606	Volume: 330.5
Hydrophobic surface: 469.283	Hydrophilic surface: 139.092

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.