MMsINC Database Search


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MMsINC code: MMs02399540

Type: Ionized
Formula: C₁₁H₁₁O₃-

SMILES:

O(\C(=C\C(=O)[O-])\c1ccccc1)CC

InChI:

InChI=1/C11H12O3/c1-2-14-10(8-11(12)13)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,12,13)/p-1/b10-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3413 kcal/mol

Physical Properties
Molecular Weight: 191.206 g/mol	logS: -2.53417	SlogP: 0.8139	Reactive groups: 0

Topological Properties
Globularity: 0.140981	Sterimol/B1: 2.20045	Sterimol/B2: 2.8907	Sterimol/B3: 3.57204
Sterimol/B4: 7.17264	Sterimol/L: 11.3666

Surface and Volume Properties
Accessible surface: 404.83	Positive charged surface: 225.695	Negative charged surface: 179.134	Volume: 190.875
Hydrophobic surface: 284.442	Hydrophilic surface: 120.388

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:

MMs02399539
NCID-ZINC04743524