MMsINC Database Search


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MMsINC code: MMs02483583

Type: Ionized
Formula: C₁₁H₉O₅-

SMILES:

Oc1ccc(cc1)/C(=C/C(O)=O)/CC(=O)[O-]

InChI:

InChI=1/C11H10O5/c12-9-3-1-7(2-4-9)8(5-10(13)14)6-11(15)16/h1-5,12H,6H2,(H,13,14)(H,15,16)/p-1/b8-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.3433 kcal/mol

Physical Properties
Molecular Weight: 221.188 g/mol	logS: -1.64595	SlogP: 0.0002	Reactive groups: 0

Topological Properties
Globularity: 0.162589	Sterimol/B1: 2.21367	Sterimol/B2: 4.06596	Sterimol/B3: 4.12319
Sterimol/B4: 5.97583	Sterimol/L: 11.2883

Surface and Volume Properties
Accessible surface: 401.575	Positive charged surface: 207.48	Negative charged surface: 194.095	Volume: 194.25
Hydrophobic surface: 185.562	Hydrophilic surface: 216.013

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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:

MMs02483582
NCID-ZINC05662597