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MMsINC code: MMs03302395

Type: Ionized
Formula: C₁₁H₉O₄-

SMILES:

Oc1ccc(cc1C(=O)\C=C\C(=O)[O-])C

InChI:

InChI=1/C11H10O4/c1-7-2-3-9(12)8(6-7)10(13)4-5-11(14)15/h2-6,12H,1H3,(H,14,15)/p-1/b5-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.8394 kcal/mol

Physical Properties
Molecular Weight: 205.189 g/mol	logS: -2.56387	SlogP: 0.18942	Reactive groups: 1

Topological Properties
Globularity: 0.0139409	Sterimol/B1: 2.1258	Sterimol/B2: 2.14054	Sterimol/B3: 2.49326
Sterimol/B4: 7.01601	Sterimol/L: 13.0762

Surface and Volume Properties
Accessible surface: 398.727	Positive charged surface: 186.612	Negative charged surface: 212.116	Volume: 188.25
Hydrophobic surface: 225.205	Hydrophilic surface: 173.522

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03302394
PUBCHEM-ZINC05542024