MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03121220

Type: Neutral
Formula: C₂₅H₂₆O₅

SMILES:

O1c2c(cc(C(C)C)c(c2)C)C(=CC1=O)COC(=O)COc1cc2CCCc2cc1

InChI:

InChI=1/C25H26O5/c1-15(2)21-12-22-19(11-24(26)30-23(22)9-16(21)3)13-29-25(27)14-28-20-8-7-17-5-4-6-18(17)10-20/h7-12,15H,4-6,13-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.207 kcal/mol

Physical Properties
Molecular Weight: 406.478 g/mol	logS: -8.37278	SlogP: 4.53166	Reactive groups: 1

Topological Properties
Globularity: 0.0145431	Sterimol/B1: 3.60333	Sterimol/B2: 3.62708	Sterimol/B3: 5.43016
Sterimol/B4: 6.35803	Sterimol/L: 21.777

Surface and Volume Properties
Accessible surface: 722.499	Positive charged surface: 453.747	Negative charged surface: 268.752	Volume: 397.5
Hydrophobic surface: 564.233	Hydrophilic surface: 158.266

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.