MMsINC Database Search


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MMsINC code: MMs02864185

Type: Ionized
Formula: C₁₁H₁₃O₃-

SMILES:

O(C)c1ccccc1CC(C(=O)[O-])C

InChI:

InChI=1/C11H14O3/c1-8(11(12)13)7-9-5-3-4-6-10(9)14-2/h3-6,8H,7H2,1-2H3,(H,12,13)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7292 kcal/mol

Physical Properties
Molecular Weight: 193.222 g/mol	logS: -1.81027	SlogP: 0.62367	Reactive groups: 0

Topological Properties
Globularity: 0.137342	Sterimol/B1: 2.2514	Sterimol/B2: 4.06568	Sterimol/B3: 4.3227
Sterimol/B4: 5.9575	Sterimol/L: 11.5191

Surface and Volume Properties
Accessible surface: 401.264	Positive charged surface: 247.758	Negative charged surface: 153.506	Volume: 194.25
Hydrophobic surface: 301.127	Hydrophilic surface: 100.137

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

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Parent related molecule:

MMs02864184
PUBCHEM-ZINC02043887