MMsINC Database Search


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MMsINC code: MMs02546618

Type: Neutral
Formula: C₁₁H₁₂O₃

SMILES:

O(C(=O)CC(=O)c1cc(ccc1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9613 kcal/mol

Physical Properties
Molecular Weight: 192.214 g/mol	logS: -2.4538	SlogP: 1.74082	Reactive groups: 1

Topological Properties
Globularity: 0.0149599	Sterimol/B1: 2.37789	Sterimol/B2: 2.39893	Sterimol/B3: 2.51227
Sterimol/B4: 5.7856	Sterimol/L: 14.4171

Surface and Volume Properties
Accessible surface: 412.542	Positive charged surface: 268.318	Negative charged surface: 144.225	Volume: 188.5
Hydrophobic surface: 341.832	Hydrophilic surface: 70.71

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.