MMsINC Database Search


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MMsINC code: MMs01467015

Type: Neutral
Formula: C₂₄H₂₀O₅

SMILES:

O1c2c(c3c(cc2)cccc3)C(=CC1=O)COC(=O)CCOc1cc(ccc1)C

InChI:

InChI=1/C24H20O5/c1-16-5-4-7-19(13-16)27-12-11-22(25)28-15-18-14-23(26)29-21-10-9-17-6-2-3-8-20(17)24(18)21/h2-10,13-14H,11-12,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.938 kcal/mol

Physical Properties
Molecular Weight: 388.419 g/mol	logS: -7.2672	SlogP: 4.46292	Reactive groups: 1

Topological Properties
Globularity: 0.0100509	Sterimol/B1: 2.61554	Sterimol/B2: 2.97179	Sterimol/B3: 5.82118
Sterimol/B4: 6.37153	Sterimol/L: 20.8065

Surface and Volume Properties
Accessible surface: 681.752	Positive charged surface: 379.181	Negative charged surface: 294.309	Volume: 366.125
Hydrophobic surface: 572.221	Hydrophilic surface: 109.531

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.