MMsINC Database Search


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MMsINC code: MMs02285658

Type: Ionized
Formula: C₁₁H₉O₄-

SMILES:

O(C(=O)C)c1cc(ccc1)\C=C\C(=O)[O-]

InChI:

InChI=1/C11H10O4/c1-8(12)15-10-4-2-3-9(7-10)5-6-11(13)14/h2-7H,1H3,(H,13,14)/p-1/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0179 kcal/mol

Physical Properties
Molecular Weight: 205.189 g/mol	logS: -2.47407	SlogP: 0.375	Reactive groups: 0

Topological Properties
Globularity: 0.0250598	Sterimol/B1: 2.3782	Sterimol/B2: 3.04409	Sterimol/B3: 3.32151
Sterimol/B4: 5.98969	Sterimol/L: 14.5194

Surface and Volume Properties
Accessible surface: 419.421	Positive charged surface: 202.908	Negative charged surface: 216.513	Volume: 191.75
Hydrophobic surface: 265.662	Hydrophilic surface: 153.759

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02285657
NCID-ZINC01644620