MMsINC Database Search


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MMsINC code: MMs00005760

Type: Neutral
Formula: C₁₁H₁₂O₃

SMILES:

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

InChI:

InChI=1/C11H12O3/c1-2-14-11(13)8-10(12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2681 kcal/mol

Physical Properties
Molecular Weight: 192.214 g/mol	logS: -2.30709	SlogP: 1.8225	Reactive groups: 1

Topological Properties
Globularity: 0.0134367	Sterimol/B1: 2.37534	Sterimol/B2: 2.37634	Sterimol/B3: 3.41243
Sterimol/B4: 4.36829	Sterimol/L: 14.9925

Surface and Volume Properties
Accessible surface: 415.524	Positive charged surface: 254.436	Negative charged surface: 161.087	Volume: 191.125
Hydrophobic surface: 326.136	Hydrophilic surface: 89.388

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

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.