MMsINC Database Search


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MMsINC code: MMs02413785

Type: Ionized
Formula: C₁₄H₁₅O₅-

SMILES:

O(C)c1cc(ccc1OC)\C=C/C(=O)CCC(=O)[O-]

InChI:

InChI=1/C14H16O5/c1-18-12-7-4-10(9-13(12)19-2)3-5-11(15)6-8-14(16)17/h3-5,7,9H,6,8H2,1-2H3,(H,16,17)/p-1/b5-3-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0545 kcal/mol

Physical Properties
Molecular Weight: 263.269 g/mol	logS: -2.3165	SlogP: 0.8162	Reactive groups: 1

Topological Properties
Globularity: 0.0884364	Sterimol/B1: 1.969	Sterimol/B2: 3.13314	Sterimol/B3: 4.10625
Sterimol/B4: 7.44497	Sterimol/L: 14.0584

Surface and Volume Properties
Accessible surface: 501.134	Positive charged surface: 340.419	Negative charged surface: 160.715	Volume: 249.875
Hydrophobic surface: 359.908	Hydrophilic surface: 141.226

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs02413784
NCID-ZINC04896741