MMsINC Database Search


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

MMsINC code: MMs02436328

Type: Ionized
Formula: C₁₄H₁₇O₃-

SMILES:

O(C)c1cc(C)c(cc1/C(=C(/C(=O)[O-])\C)/C)C

InChI:

InChI=1/C14H18O3/c1-8-6-12(10(3)11(4)14(15)16)13(17-5)7-9(8)2/h6-7H,1-5H3,(H,15,16)/p-1/b11-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.95 kcal/mol

Physical Properties
Molecular Weight: 233.287 g/mol	logS: -3.46612	SlogP: 1.85534	Reactive groups: 0

Topological Properties
Globularity: 0.178898	Sterimol/B1: 2.41057	Sterimol/B2: 4.23048	Sterimol/B3: 4.35376
Sterimol/B4: 7.36484	Sterimol/L: 12.012

Surface and Volume Properties
Accessible surface: 455.994	Positive charged surface: 288.414	Negative charged surface: 167.58	Volume: 242.375
Hydrophobic surface: 382.444	Hydrophilic surface: 73.55

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:

MMs02436327
NCID-ZINC05064842