MMsINC Database Search


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MMsINC code: MMs00007496

Type: Neutral
Formula: C₁₁H₁₄O₃

SMILES:

O(C(=O)CC(O)c1ccccc1)CC

InChI:

InChI=1/C11H14O3/c1-2-14-11(13)8-10(12)9-6-4-3-5-7-9/h3-7,10,12H,2,8H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7245 kcal/mol

Physical Properties
Molecular Weight: 194.23 g/mol	logS: -1.7732	SlogP: 1.7687	Reactive groups: 1

Topological Properties
Globularity: 0.0655397	Sterimol/B1: 2.16847	Sterimol/B2: 3.61055	Sterimol/B3: 3.73152
Sterimol/B4: 4.23113	Sterimol/L: 14.7626

Surface and Volume Properties
Accessible surface: 427.78	Positive charged surface: 267.061	Negative charged surface: 160.718	Volume: 195.5
Hydrophobic surface: 332.615	Hydrophilic surface: 95.165

Pharmacophoric Properties
Hydrogen bond donors: 1	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.