MMsINC Database Search


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MMsINC code: MMs02565645

Type: Neutral
Formula: C₂₈H₂₈O₃

SMILES:

O1c2c(ccc(c2)C)C(=O)C(OCc2ccccc2C)=C1c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C28H28O3/c1-18-10-15-23-24(16-18)31-26(20-11-13-22(14-12-20)28(3,4)5)27(25(23)29)30-17-21-9-7-6-8-19(21)2/h6-16H,17H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.824 kcal/mol

Physical Properties
Molecular Weight: 412.529 g/mol	logS: -9.37022	SlogP: 7.02804	Reactive groups: 1

Topological Properties
Globularity: 0.104907	Sterimol/B1: 4.15865	Sterimol/B2: 4.20547	Sterimol/B3: 4.52667
Sterimol/B4: 8.47612	Sterimol/L: 16.939

Surface and Volume Properties
Accessible surface: 719.584	Positive charged surface: 439.807	Negative charged surface: 279.777	Volume: 426.125
Hydrophobic surface: 633.752	Hydrophilic surface: 85.832

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.