MMsINC Database Search


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MMsINC code: MMs01877349

Type: Neutral
Formula: C₂₄H₂₆O₅

SMILES:

O1c2c(ccc(OC(=O)c3ccc(OC)cc3)c2)C(C)=C(CCCCCC)C1=O

InChI:

InChI=1/C24H26O5/c1-4-5-6-7-8-21-16(2)20-14-13-19(15-22(20)29-24(21)26)28-23(25)17-9-11-18(27-3)12-10-17/h9-15H,4-8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.389 kcal/mol

Physical Properties
Molecular Weight: 394.467 g/mol	logS: -7.85889	SlogP: 5.5773	Reactive groups: 0

Topological Properties
Globularity: 0.0287234	Sterimol/B1: 2.54001	Sterimol/B2: 2.55038	Sterimol/B3: 5.46306
Sterimol/B4: 7.05164	Sterimol/L: 24.6741

Surface and Volume Properties
Accessible surface: 718.818	Positive charged surface: 475.154	Negative charged surface: 243.664	Volume: 389.25
Hydrophobic surface: 601.889	Hydrophilic surface: 116.929

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.