MMsINC Database Search


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

MMsINC code: MMs00522268

Type: Ionized
Formula: C₁₆H₁₅O₃-

SMILES:

O(Cc1ccccc1C(=O)[O-])c1cc(C)c(cc1)C

InChI:

InChI=1/C16H16O3/c1-11-7-8-14(9-12(11)2)19-10-13-5-3-4-6-15(13)16(17)18/h3-9H,10H2,1-2H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4873 kcal/mol

Physical Properties
Molecular Weight: 255.293 g/mol	logS: -4.38085	SlogP: 2.51234	Reactive groups: 0

Topological Properties
Globularity: 0.00994088	Sterimol/B1: 2.38987	Sterimol/B2: 2.48094	Sterimol/B3: 3.75052
Sterimol/B4: 5.55954	Sterimol/L: 14.9405

Surface and Volume Properties
Accessible surface: 493.398	Positive charged surface: 261.258	Negative charged surface: 232.14	Volume: 255.375
Hydrophobic surface: 412.671	Hydrophilic surface: 80.727

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:

MMs00522267
CHEMBLOCK-ZINC01428306