MMsINC Database Search


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

PUBCHEM-ZINC06778016

MMsINC code: MMs03858339

Type: Ionized
Formula: C₂₀H₃₃O₆-

SMILES:

OC1CC(O)C(CCC(=O)CCCCC)C1CC(=O)CCCCC(=O)[O-]

InChI:

InChI=1/C20H34O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h16-19,23-24H,2-13H2,1H3,(H,25,26)/p-1/t16-,17-,18+,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.623 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 369.478 g/mol	logS: -2.4955	SlogP: 1.5434	Reactive groups: 1

Topological Properties
Globularity: 0.0233069	Sterimol/B1: 3.08681	Sterimol/B2: 3.21243	Sterimol/B3: 4.28167
Sterimol/B4: 8.4119	Sterimol/L: 23.2931

Surface and Volume Properties
Accessible surface: 714.1	Positive charged surface: 508.489	Negative charged surface: 205.61	Volume: 374
Hydrophobic surface: 480.251	Hydrophilic surface: 233.849

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
Chiral centers: 4

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:

Parent related molecule:

MMs03858338
PUBCHEM-ZINC06778016