MMsINC Database Search


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

MMsINC code: MMs02336341

Type: Ionized
Formula: C₁₄H₁₇O₅-

SMILES:

O(C)c1cc(ccc1)C(C(CC(=O)[O-])C(OC)=O)C

InChI:

InChI=1/C14H18O5/c1-9(10-5-4-6-11(7-10)18-2)12(8-13(15)16)14(17)19-3/h4-7,9,12H,8H2,1-3H3,(H,15,16)/p-1/t9-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0043 kcal/mol

Physical Properties
Molecular Weight: 265.285 g/mol	logS: -2.28837	SlogP: 0.7279	Reactive groups: 0

Topological Properties
Globularity: 0.124145	Sterimol/B1: 2.18988	Sterimol/B2: 3.18898	Sterimol/B3: 4.71558
Sterimol/B4: 7.47291	Sterimol/L: 14.831

Surface and Volume Properties
Accessible surface: 498.602	Positive charged surface: 326.963	Negative charged surface: 171.639	Volume: 256.875
Hydrophobic surface: 359.3	Hydrophilic surface: 139.302

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs02336340
NCID-ZINC01708527