MMsINC Database Search


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MMsINC code: MMs00744368

Type: Neutral
Formula: C₂₄H₂₄O₅

SMILES:

O1c2cc(OCc3ccc(cc3)C(OC)=O)c(cc2C2=C(CCCC2)C1=O)CC

InChI:

InChI=1/C24H24O5/c1-3-16-12-20-18-6-4-5-7-19(18)24(26)29-22(20)13-21(16)28-14-15-8-10-17(11-9-15)23(25)27-2/h8-13H,3-7,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1158 kcal/mol

Physical Properties
Molecular Weight: 392.451 g/mol	logS: -6.92245	SlogP: 5.12757	Reactive groups: 0

Topological Properties
Globularity: 0.0320193	Sterimol/B1: 2.4214	Sterimol/B2: 2.84213	Sterimol/B3: 4.47175
Sterimol/B4: 8.38669	Sterimol/L: 21.392

Surface and Volume Properties
Accessible surface: 677.659	Positive charged surface: 460.493	Negative charged surface: 217.166	Volume: 379.5
Hydrophobic surface: 552.245	Hydrophilic surface: 125.414

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.