MMsINC Database Search


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MMsINC code: MMs00056572

Type: Ionized
Formula: C₁₁H₉O₄-

SMILES:

O1CCOc2c1cc(cc2)\C=C\C(=O)[O-]

InChI:

InChI=1/C11H10O4/c12-11(13)4-2-8-1-3-9-10(7-8)15-6-5-14-9/h1-4,7H,5-6H2,(H,12,13)/p-1/b4-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3528 kcal/mol

Physical Properties
Molecular Weight: 205.189 g/mol	logS: -2.37015	SlogP: 0.2209	Reactive groups: 0

Topological Properties
Globularity: 0.0261263	Sterimol/B1: 2.77116	Sterimol/B2: 2.95775	Sterimol/B3: 3.12211
Sterimol/B4: 4.85433	Sterimol/L: 14.0135

Surface and Volume Properties
Accessible surface: 399.938	Positive charged surface: 230.815	Negative charged surface: 169.123	Volume: 186.125
Hydrophobic surface: 265.615	Hydrophilic surface: 134.323

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

search links for this molecule:

Parent related molecule:

MMs00056571
APOLLO-ZINC03887526