MMsINC Database Search


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MMsINC code: MMs00254910

Type: Ionized
Formula: C₁₁H₁₃O₃-

SMILES:

O(C(C(=O)[O-])C)c1cccc(C)c1C

InChI:

InChI=1/C11H14O3/c1-7-5-4-6-10(8(7)2)14-9(3)11(12)13/h4-6,9H,1-3H3,(H,12,13)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0896 kcal/mol

Physical Properties
Molecular Weight: 193.222 g/mol	logS: -2.65315	SlogP: 0.82064	Reactive groups: 0

Topological Properties
Globularity: 0.0696208	Sterimol/B1: 2.78345	Sterimol/B2: 3.2246	Sterimol/B3: 3.2619
Sterimol/B4: 5.58492	Sterimol/L: 11.6157

Surface and Volume Properties
Accessible surface: 389.246	Positive charged surface: 215.546	Negative charged surface: 173.7	Volume: 193
Hydrophobic surface: 292.642	Hydrophilic surface: 96.604

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:

MMs00254909
ASINEX-ZINC01459379