MMsINC Database Search


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MMsINC code: MMs00260094

Type: Ionized
Formula: C₁₁H₁₃O₃-

SMILES:

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

InChI:

InChI=1/C11H14O3/c1-3-10(11(12)13)14-9-6-4-8(2)5-7-9/h4-7,10H,3H2,1-2H3,(H,12,13)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7389 kcal/mol

Physical Properties
Molecular Weight: 193.222 g/mol	logS: -2.69445	SlogP: 0.90232	Reactive groups: 0

Topological Properties
Globularity: 0.0609588	Sterimol/B1: 2.33404	Sterimol/B2: 2.62193	Sterimol/B3: 3.92721
Sterimol/B4: 5.99828	Sterimol/L: 12.5505

Surface and Volume Properties
Accessible surface: 411.258	Positive charged surface: 227.419	Negative charged surface: 183.839	Volume: 192.375
Hydrophobic surface: 311.795	Hydrophilic surface: 99.463

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00260093
ASINEX-ZINC01926752