MMsINC Database Search


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MMsINC code: MMs02603031

Type: Neutral
Formula: C₂₆H₂₄O₃

SMILES:

O1c2c(cc(C)c(c2)C)C(=O)C(OCc2ccccc2C)=C1c1ccc(cc1)C

InChI:

InChI=1/C26H24O3/c1-16-9-11-20(12-10-16)25-26(28-15-21-8-6-5-7-17(21)2)24(27)22-13-18(3)19(4)14-23(22)29-25/h5-14H,15H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.928 kcal/mol

Physical Properties
Molecular Weight: 384.475 g/mol	logS: -8.29848	SlogP: 6.34738	Reactive groups: 1

Topological Properties
Globularity: 0.0859493	Sterimol/B1: 2.43098	Sterimol/B2: 4.32395	Sterimol/B3: 4.36397
Sterimol/B4: 9.60511	Sterimol/L: 16.8472

Surface and Volume Properties
Accessible surface: 681.951	Positive charged surface: 406.446	Negative charged surface: 275.505	Volume: 389.25
Hydrophobic surface: 646.114	Hydrophilic surface: 35.837

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.