MMsINC Database Search


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MMsINC code: MMs02603003

Type: Neutral
Formula: C₂₆H₂₂O₄

SMILES:

O1c2c(cc(C)c(c2)C)C(=O)C(OC(=O)c2ccc(cc2)C)=C1c1ccc(cc1)C

InChI:

InChI=1/C26H22O4/c1-15-5-9-19(10-6-15)24-25(30-26(28)20-11-7-16(2)8-12-20)23(27)21-13-17(3)18(4)14-22(21)29-24/h5-14H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.625 kcal/mol

Physical Properties
Molecular Weight: 398.458 g/mol	logS: -8.59426	SlogP: 5.72118	Reactive groups: 1

Topological Properties
Globularity: 0.051667	Sterimol/B1: 2.38385	Sterimol/B2: 3.4376	Sterimol/B3: 3.94943
Sterimol/B4: 10.1584	Sterimol/L: 18.0518

Surface and Volume Properties
Accessible surface: 691.831	Positive charged surface: 397.543	Negative charged surface: 294.288	Volume: 393.5
Hydrophobic surface: 634.45	Hydrophilic surface: 57.381

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.