MMsINC Database Search


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

MMsINC code: MMs02874709

Type: Ionized
Formula: C₁₈H₁₇O₃-

SMILES:

O=C(Cc1ccccc1-c1ccc(cc1)CCC)C(=O)[O-]

InChI:

InChI=1/C18H18O3/c1-2-5-13-8-10-14(11-9-13)16-7-4-3-6-15(16)12-17(19)18(20)21/h3-4,6-11H,2,5,12H2,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4854 kcal/mol

Physical Properties
Molecular Weight: 281.331 g/mol	logS: -5.93829	SlogP: 2.16754	Reactive groups: 0

Topological Properties
Globularity: 0.0803462	Sterimol/B1: 3.01193	Sterimol/B2: 3.8542	Sterimol/B3: 4.65094
Sterimol/B4: 5.88106	Sterimol/L: 15.272

Surface and Volume Properties
Accessible surface: 536.541	Positive charged surface: 304.686	Negative charged surface: 230.79	Volume: 285.75
Hydrophobic surface: 400.421	Hydrophilic surface: 136.12

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

MMs02874708
PUBCHEM-ZINC02135228