MMsINC Database Search


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MMsINC code: MMs00870638

Type: Neutral
Formula: C₂₆H₂₈O₃

SMILES:

O1c2c(ccc(OC\C=C(\CCC=C(C)C)/C)c2)C(=O)C(c2ccccc2)=C1C

InChI:

InChI=1/C26H28O3/c1-18(2)9-8-10-19(3)15-16-28-22-13-14-23-24(17-22)29-20(4)25(26(23)27)21-11-6-5-7-12-21/h5-7,9,11-15,17H,8,10,16H2,1-4H3/b19-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.914 kcal/mol

Physical Properties
Molecular Weight: 388.507 g/mol	logS: -7.62671	SlogP: 6.7644	Reactive groups: 1

Topological Properties
Globularity: 0.023165	Sterimol/B1: 2.26331	Sterimol/B2: 3.21534	Sterimol/B3: 3.97149
Sterimol/B4: 7.76238	Sterimol/L: 23.2391

Surface and Volume Properties
Accessible surface: 729.874	Positive charged surface: 453.596	Negative charged surface: 276.278	Volume: 405.25
Hydrophobic surface: 662.759	Hydrophilic surface: 67.115

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.