MMsINC Database Search


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

MMsINC code: MMs02426497

Type: Ionized
Formula: C₁₁H₁₅O₃-

SMILES:

O=C1C2C(CCCC2)C(CC1)C(=O)[O-]

InChI:

InChI=1/C11H16O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h7-9H,1-6H2,(H,13,14)/p-1/t7-,8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.696 kcal/mol

Physical Properties
Molecular Weight: 195.238 g/mol	logS: -1.89627	SlogP: 0.5218	Reactive groups: 0

Topological Properties
Globularity: 0.155248	Sterimol/B1: 3.00845	Sterimol/B2: 3.07745	Sterimol/B3: 3.60533
Sterimol/B4: 5.82718	Sterimol/L: 10.2121

Surface and Volume Properties
Accessible surface: 374.301	Positive charged surface: 244.736	Negative charged surface: 129.565	Volume: 188.875
Hydrophobic surface: 261.849	Hydrophilic surface: 112.452

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02426496
NCID-ZINC05004255