MMsINC Database Search


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MMsINC code: MMs03917057

Type: Ionized
Formula: C₁₃H₁₅O₄-

SMILES:

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

InChI:

InChI=1/C13H16O4/c1-9(7-13(14)15)6-10-4-5-11(16-2)12(8-10)17-3/h4-6,8H,7H2,1-3H3,(H,14,15)/p-1/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8698 kcal/mol

Physical Properties
Molecular Weight: 235.259 g/mol	logS: -2.74708	SlogP: 1.2471	Reactive groups: 0

Topological Properties
Globularity: 0.0810585	Sterimol/B1: 2.16095	Sterimol/B2: 4.4895	Sterimol/B3: 4.78364
Sterimol/B4: 5.02667	Sterimol/L: 14.5206

Surface and Volume Properties
Accessible surface: 472.194	Positive charged surface: 331.114	Negative charged surface: 141.079	Volume: 232
Hydrophobic surface: 371.308	Hydrophilic surface: 100.886

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs03917056
SIAL-ZINC04529023