MMsINC Database Search


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

ACROSORGANICS-ZINC00404344

MMsINC code: MMs00007708

Type: Ionized
Formula: C₈H₁₃O₂-

SMILES:

O=C([O-])CCC1CCCC1

InChI:

InChI=1/C8H14O2/c9-8(10)6-5-7-3-1-2-4-7/h7H,1-6H2,(H,9,10)/p-1

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.2777 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 141.19 g/mol	logS: -2.53002	SlogP: 0.7067	Reactive groups: 0

Topological Properties
Globularity: 0.109402	Sterimol/B1: 2.46344	Sterimol/B2: 2.72867	Sterimol/B3: 3.05562
Sterimol/B4: 4.60598	Sterimol/L: 11.2556

Surface and Volume Properties
Accessible surface: 338.27	Positive charged surface: 232.291	Negative charged surface: 105.979	Volume: 149.25
Hydrophobic surface: 241.099	Hydrophilic surface: 97.171

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	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:

Parent related molecule:

MMs00007707
ACROSORGANICS-ZINC00404344