MMsINC Database Search


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MMsINC code: MMs01848063

Type: Neutral
Formula: C₂₇H₂₈O₄

SMILES:

O1c2cc(OCc3cc(OC)ccc3)c(cc2-c2c(cccc2)C1=O)CCCCCC

InChI:

InChI=1/C27H28O4/c1-3-4-5-6-11-20-16-24-22-13-7-8-14-23(22)27(28)31-26(24)17-25(20)30-18-19-10-9-12-21(15-19)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)=116.597 kcal/mol

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

Topological Properties
Globularity: 0.0555237	Sterimol/B1: 2.2214	Sterimol/B2: 2.79849	Sterimol/B3: 4.79944
Sterimol/B4: 11.1701	Sterimol/L: 19.2602

Surface and Volume Properties
Accessible surface: 750.963	Positive charged surface: 490.546	Negative charged surface: 249.368	Volume: 418.75
Hydrophobic surface: 651.812	Hydrophilic surface: 99.151

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.