MMsINC Database Search


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MMsINC code: MMs02898676

Type: Ionized
Formula: C₁₄H₁₄O₄-2

SMILES:

O=C([O-])C\C(=C\c1ccc(cc1)C(C)C)\C(=O)[O-]

InChI:

InChI=1/C14H16O4/c1-9(2)11-5-3-10(4-6-11)7-12(14(17)18)8-13(15)16/h3-7,9H,8H2,1-2H3,(H,15,16)(H,17,18)/p-2/b12-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0187 kcal/mol

Physical Properties
Molecular Weight: 246.262 g/mol	logS: -3.77271	SlogP: 0.0833	Reactive groups: 0

Topological Properties
Globularity: 0.0825864	Sterimol/B1: 2.28819	Sterimol/B2: 4.1803	Sterimol/B3: 4.23948
Sterimol/B4: 4.87737	Sterimol/L: 14.8364

Surface and Volume Properties
Accessible surface: 478.536	Positive charged surface: 246.914	Negative charged surface: 231.622	Volume: 241.875
Hydrophobic surface: 279.788	Hydrophilic surface: 198.748

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	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:

MMs02898675
PUBCHEM-ZINC02546355