MMsINC Database Search


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MMsINC code: MMs01877400

Type: Neutral
Formula: C₂₇H₂₈O₄

SMILES:

O1c2cc(OCc3ccccc3OC)c(cc2-c2c(cccc2)C1=O)CCCCCC

InChI:

InChI=1/C27H28O4/c1-3-4-5-6-11-19-16-23-21-13-8-9-14-22(21)27(28)31-26(23)17-25(19)30-18-20-12-7-10-15-24(20)29-2/h7-10,12-17H,3-6,11,18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.729 kcal/mol

Physical Properties
Molecular Weight: 416.517 g/mol	logS: -9.29679	SlogP: 6.86297	Reactive groups: 0

Topological Properties
Globularity: 0.0439663	Sterimol/B1: 2.1134	Sterimol/B2: 2.29475	Sterimol/B3: 4.60257
Sterimol/B4: 14.0808	Sterimol/L: 18.1901

Surface and Volume Properties
Accessible surface: 737.898	Positive charged surface: 477.532	Negative charged surface: 249.317	Volume: 422
Hydrophobic surface: 647.295	Hydrophilic surface: 90.603

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.