MMsINC Database Search


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

SIAL-ZINC04556637

MMsINC code: MMs03922725

Type: Ionized
Formula: C₂₀H₂₉O₅-

SMILES:

OC1CC(=O)C(C\C=C/CCCC(=O)[O-])C1\C=C\C(=O)CCCCC

InChI:

InChI=1/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-17,19,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t16-,17-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2319 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 349.447 g/mol	logS: -3.40502	SlogP: 2.1246	Reactive groups: 1

Topological Properties
Globularity: 0.0689079	Sterimol/B1: 4.03713	Sterimol/B2: 4.5759	Sterimol/B3: 4.74168
Sterimol/B4: 7.85898	Sterimol/L: 18.7505

Surface and Volume Properties
Accessible surface: 688.9	Positive charged surface: 469.49	Negative charged surface: 219.409	Volume: 360.75
Hydrophobic surface: 439.996	Hydrophilic surface: 248.904

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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:

MMs03922724
SIAL-ZINC04556637