MMsINC Database Search


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MMsINC code: MMs01795066

Type: Neutral
Formula: C₂₅H₂₆O₄

SMILES:

O1c2c(cc3c(occ3-c3cc(OC)ccc3)c2)C(C)=C(CCCCCC)C1=O

InChI:

InChI=1/C25H26O4/c1-4-5-6-7-11-19-16(2)20-13-21-22(17-9-8-10-18(12-17)27-3)15-28-23(21)14-24(20)29-25(19)26/h8-10,12-15H,4-7,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2916 kcal/mol

Physical Properties
Molecular Weight: 390.479 g/mol	logS: -9.61654	SlogP: 6.7713	Reactive groups: 0

Topological Properties
Globularity: 0.0371471	Sterimol/B1: 2.12755	Sterimol/B2: 2.64069	Sterimol/B3: 4.75204
Sterimol/B4: 8.40868	Sterimol/L: 21.3272

Surface and Volume Properties
Accessible surface: 698.086	Positive charged surface: 455.632	Negative charged surface: 237.305	Volume: 392.75
Hydrophobic surface: 597.915	Hydrophilic surface: 100.171

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.