MMsINC Database Search


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MMsINC code: MMs00717417

Type: Neutral
Formula: C₂₄H₂₀O₅

SMILES:

O1C(OC(=O)C(=Cc2c3c(cccc3)c(OCC)cc2)C1=O)(C)c1ccccc1

InChI:

InChI=1/C24H20O5/c1-3-27-21-14-13-16(18-11-7-8-12-19(18)21)15-20-22(25)28-24(2,29-23(20)26)17-9-5-4-6-10-17/h4-15H,3H2,1-2H3/b20-15-/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.448 kcal/mol

Physical Properties
Molecular Weight: 388.419 g/mol	logS: -7.24557	SlogP: 4.9063	Reactive groups: 0

Topological Properties
Globularity: 0.0368533	Sterimol/B1: 2.55009	Sterimol/B2: 3.20932	Sterimol/B3: 3.89274
Sterimol/B4: 9.73849	Sterimol/L: 17.0862

Surface and Volume Properties
Accessible surface: 654.627	Positive charged surface: 357.145	Negative charged surface: 287.738	Volume: 367.5
Hydrophobic surface: 534.962	Hydrophilic surface: 119.665

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.