MMsINC Database Search


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MMsINC code: MMs00870972

Type: Neutral
Formula: C₂₅H₂₆O₄

SMILES:

O1c2c(cc3c(occ3-c3ccc(OC)cc3)c2)C(C)=C(CCCCCC)C1=O

InChI:

InChI=1/C25H26O4/c1-4-5-6-7-8-19-16(2)20-13-21-22(17-9-11-18(27-3)12-10-17)15-28-23(21)14-24(20)29-25(19)26/h9-15H,4-8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4858 kcal/mol

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

Topological Properties
Globularity: 0.0370723	Sterimol/B1: 2.15411	Sterimol/B2: 4.41676	Sterimol/B3: 4.91411
Sterimol/B4: 8.67508	Sterimol/L: 19.4279

Surface and Volume Properties
Accessible surface: 693.658	Positive charged surface: 451.666	Negative charged surface: 237.745	Volume: 393.375
Hydrophobic surface: 592.879	Hydrophilic surface: 100.779

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.