MMsINC Database Search


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

NCID-ZINC05053045

MMsINC code: MMs02434360

Type: Neutral
Formula: C₁₉H₂₆O₇

SMILES:

O1CC12C1OC3C=C(CCC3(COC(=O)C)C2(C)C(OC(=O)C)C1O)C

InChI:

InChI=1/C19H26O7/c1-10-5-6-18(8-23-11(2)20)13(7-10)26-16-14(22)15(25-12(3)21)17(18,4)19(16)9-24-19/h7,13-16,22H,5-6,8-9H2,1-4H3/t13-,14-,15+,16-,17-,18+,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=208.118 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 366.41 g/mol	logS: -2.56205	SlogP: 1.1249	Reactive groups: 1

Topological Properties
Globularity: 0.251529	Sterimol/B1: 3.34902	Sterimol/B2: 3.38169	Sterimol/B3: 4.89283
Sterimol/B4: 7.86171	Sterimol/L: 12.9536

Surface and Volume Properties
Accessible surface: 541.33	Positive charged surface: 333.929	Negative charged surface: 207.401	Volume: 333.625
Hydrophobic surface: 393.165	Hydrophilic surface: 148.165

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 7

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.