MMsINC Database Search


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

MMsINC code: MMs02478994

Type: Neutral
Formula: C₁₁H₁₆O₃

SMILES:

O=C1C2C(CCCC2C(O)=O)CCC1

InChI:

InChI=1/C11H16O3/c12-9-6-2-4-7-3-1-5-8(10(7)9)11(13)14/h7-8,10H,1-6H2,(H,13,14)/t7-,8+,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.8835 kcal/mol

Physical Properties
Molecular Weight: 196.246 g/mol	logS: -1.63582	SlogP: 1.8565	Reactive groups: 0

Topological Properties
Globularity: 0.243907	Sterimol/B1: 2.7874	Sterimol/B2: 2.95292	Sterimol/B3: 3.55957
Sterimol/B4: 5.5887	Sterimol/L: 10.0196

Surface and Volume Properties
Accessible surface: 369.149	Positive charged surface: 267.775	Negative charged surface: 101.374	Volume: 187.625
Hydrophobic surface: 270.719	Hydrophilic surface: 98.43

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs02478995
NCID-ZINC05600458