MMsINC Database Search


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

MMsINC code: MMs02284075

Type: Neutral
Formula: C₁₄H₁₆O₄

SMILES:

OC(=O)C1CCc2c1cc(cc2)CCCC(O)=O

InChI:

InChI=1/C14H16O4/c15-13(16)3-1-2-9-4-5-10-6-7-11(14(17)18)12(10)8-9/h4-5,8,11H,1-3,6-7H2,(H,15,16)(H,17,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.358 kcal/mol

Physical Properties
Molecular Weight: 248.278 g/mol	logS: -2.41741	SlogP: 2.20824	Reactive groups: 0

Topological Properties
Globularity: 0.0755395	Sterimol/B1: 2.43344	Sterimol/B2: 3.09155	Sterimol/B3: 3.68078
Sterimol/B4: 7.04611	Sterimol/L: 14.4964

Surface and Volume Properties
Accessible surface: 481.404	Positive charged surface: 311.892	Negative charged surface: 169.512	Volume: 235.125
Hydrophobic surface: 295.683	Hydrophilic surface: 185.721

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02284076
NCID-ZINC01642167