MMsINC Database Search


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MMsINC code: MMs02251251

Type: Neutral
Formula: C₂₅H₂₆O₅

SMILES:

O1c2c(C(=CC1=O)c1ccccc1)c(OC)c(C(O)C=C)c(OC)c2CC=C(C)C

InChI:

InChI=1/C25H26O5/c1-6-19(26)22-23(28-4)17(13-12-15(2)3)24-21(25(22)29-5)18(14-20(27)30-24)16-10-8-7-9-11-16/h6-12,14,19,26H,1,13H2,2-5H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.362 kcal/mol

Physical Properties
Molecular Weight: 406.478 g/mol	logS: -6.73546	SlogP: 4.69536	Reactive groups: 0

Topological Properties
Globularity: 0.102061	Sterimol/B1: 2.68222	Sterimol/B2: 4.84361	Sterimol/B3: 6.34735
Sterimol/B4: 6.43513	Sterimol/L: 16.2909

Surface and Volume Properties
Accessible surface: 624.292	Positive charged surface: 407.528	Negative charged surface: 216.764	Volume: 396
Hydrophobic surface: 491.364	Hydrophilic surface: 132.928

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.