MMsINC Database Search


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MMsINC code: MMs00112220

Type: Ionized
Formula: C₁₄H₁₃O₄-

SMILES:

o1c2cc(O)c(cc2cc1C(C)C)\C=C\C(=O)[O-]

InChI:

InChI=1/C14H14O4/c1-8(2)12-6-10-5-9(3-4-14(16)17)11(15)7-13(10)18-12/h3-8,15H,1-2H3,(H,16,17)/p-1/b4-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.0279 kcal/mol

Physical Properties
Molecular Weight: 245.254 g/mol	logS: -3.92086	SlogP: 2.0249	Reactive groups: 0

Topological Properties
Globularity: 0.0597776	Sterimol/B1: 2.48888	Sterimol/B2: 4.06672	Sterimol/B3: 4.15423
Sterimol/B4: 4.69018	Sterimol/L: 15.2865

Surface and Volume Properties
Accessible surface: 475.606	Positive charged surface: 271.54	Negative charged surface: 198.897	Volume: 234.125
Hydrophobic surface: 289.223	Hydrophilic surface: 186.383

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00112219
ASINEX-ZINC00296249