MMsINC Database Search


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MMsINC code: MMs02578363

Type: Neutral
Formula: C₂₈H₂₂O₃

SMILES:

O1c2c(cc(cc2)CC)C(=O)C(OCc2c3c(ccc2)cccc3)=C1c1ccccc1

InChI:

InChI=1/C28H22O3/c1-2-19-15-16-25-24(17-19)26(29)28(27(31-25)21-10-4-3-5-11-21)30-18-22-13-8-12-20-9-6-7-14-23(20)22/h3-17H,2,18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.083 kcal/mol

Physical Properties
Molecular Weight: 406.481 g/mol	logS: -9.26982	SlogP: 6.82927	Reactive groups: 1

Topological Properties
Globularity: 0.104373	Sterimol/B1: 2.87326	Sterimol/B2: 3.93487	Sterimol/B3: 5.77548
Sterimol/B4: 8.51806	Sterimol/L: 18.0996

Surface and Volume Properties
Accessible surface: 698.083	Positive charged surface: 395.669	Negative charged surface: 291.6	Volume: 403.375
Hydrophobic surface: 638.497	Hydrophilic surface: 59.586

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: 0

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Ions/Tautomers related molecules: no related molecules available.