MMsINC Database Search


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MMsINC code: MMs01986389

Type: Neutral
Formula: C₂₄H₂₀O₅

SMILES:

O1c2c(cccc2)C(=O)C(OC(=O)c2ccc(cc2)C(C)(C)C)=C1c1occc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.038 kcal/mol

Physical Properties
Molecular Weight: 388.419 g/mol	logS: -8.46973	SlogP: 5.378	Reactive groups: 1

Topological Properties
Globularity: 0.0466463	Sterimol/B1: 3.20351	Sterimol/B2: 3.46166	Sterimol/B3: 4.05849
Sterimol/B4: 8.65702	Sterimol/L: 18.4845

Surface and Volume Properties
Accessible surface: 651.113	Positive charged surface: 362.393	Negative charged surface: 288.72	Volume: 367.625
Hydrophobic surface: 541.365	Hydrophilic surface: 109.748

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.