MMsINC Database Search


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MMsINC code: MMs02877340

Type: Ionized
Formula: C₁₁H₉O₄-

SMILES:

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

InChI:

InChI=1/C11H10O4/c1-15-9-4-2-3-8(7-9)5-6-10(12)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)=67.6259 kcal/mol

Physical Properties
Molecular Weight: 205.189 g/mol	logS: -2.50228	SlogP: 0.0274	Reactive groups: 1

Topological Properties
Globularity: 0.0133688	Sterimol/B1: 2.36305	Sterimol/B2: 2.5729	Sterimol/B3: 2.77755
Sterimol/B4: 5.27989	Sterimol/L: 14.847

Surface and Volume Properties
Accessible surface: 416.562	Positive charged surface: 221.127	Negative charged surface: 195.435	Volume: 190.625
Hydrophobic surface: 269.652	Hydrophilic surface: 146.91

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:

MMs02877339
PUBCHEM-ZINC02154774