MMsINC Database Search


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MMsINC code: MMs02810719

Type: Neutral
Formula: C₁₁H₁₄O₃

SMILES:

O(C(C(OC)=O)C)c1ccccc1C

InChI:

InChI=1/C11H14O3/c1-8-6-4-5-7-10(8)14-9(2)11(12)13-3/h4-7,9H,1-3H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0753 kcal/mol

Physical Properties
Molecular Weight: 194.23 g/mol	logS: -2.33111	SlogP: 1.93532	Reactive groups: 0

Topological Properties
Globularity: 0.0784836	Sterimol/B1: 2.03404	Sterimol/B2: 3.34656	Sterimol/B3: 3.37197
Sterimol/B4: 6.66018	Sterimol/L: 13.3167

Surface and Volume Properties
Accessible surface: 418.906	Positive charged surface: 286.174	Negative charged surface: 132.733	Volume: 197
Hydrophobic surface: 362.168	Hydrophilic surface: 56.738

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.