MMsINC Database Search


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MMsINC code: MMs00492287

Type: Ionized
Formula: C₁₁H₉O₃-

SMILES:

O=C(\C=C\C(=O)[O-])c1ccc(cc1)C

InChI:

InChI=1/C11H10O3/c1-8-2-4-9(5-3-8)10(12)6-7-11(13)14/h2-7H,1H3,(H,13,14)/p-1/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1347 kcal/mol

Physical Properties
Molecular Weight: 189.19 g/mol	logS: -2.92582	SlogP: 0.48382	Reactive groups: 1

Topological Properties
Globularity: 0.0190276	Sterimol/B1: 2.48637	Sterimol/B2: 2.5382	Sterimol/B3: 3.11847
Sterimol/B4: 4.57906	Sterimol/L: 14.0273

Surface and Volume Properties
Accessible surface: 401.082	Positive charged surface: 188.403	Negative charged surface: 212.679	Volume: 183.625
Hydrophobic surface: 251.329	Hydrophilic surface: 149.753

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:

MMs00492286
CHEMBLOCK-ZINC00061858