MMsINC Database Search


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MMsINC code: MMs00664034

Type: Neutral
Formula: C₂₅H₂₆O₅

SMILES:

O1c2c(ccc(OCc3ccc(cc3)C=C)c2C)C(C)=C(CCC(OCC)=O)C1=O

InChI:

InChI=1/C25H26O5/c1-5-18-7-9-19(10-8-18)15-29-22-13-11-20-16(3)21(12-14-23(26)28-6-2)25(27)30-24(20)17(22)4/h5,7-11,13H,1,6,12,14-15H2,2-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.803 kcal/mol

Physical Properties
Molecular Weight: 406.478 g/mol	logS: -6.68565	SlogP: 5.51922	Reactive groups: 1

Topological Properties
Globularity: 0.037099	Sterimol/B1: 2.41144	Sterimol/B2: 4.04775	Sterimol/B3: 4.74552
Sterimol/B4: 5.38589	Sterimol/L: 25.1707

Surface and Volume Properties
Accessible surface: 743.924	Positive charged surface: 450.539	Negative charged surface: 293.385	Volume: 405.125
Hydrophobic surface: 592.623	Hydrophilic surface: 151.301

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.