MMsINC Database Search


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MMsINC code: MMs02663432

Type: Neutral
Formula: C₁₂H₁₂O₄

SMILES:

O(C(=O)C1CC1)c1ccccc1C(OC)=O

InChI:

InChI=1/C12H12O4/c1-15-12(14)9-4-2-3-5-10(9)16-11(13)8-6-7-8/h2-5,8H,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.929 kcal/mol

Physical Properties
Molecular Weight: 220.224 g/mol	logS: -2.42163	SlogP: 1.7886	Reactive groups: 0

Topological Properties
Globularity: 0.0656683	Sterimol/B1: 2.32022	Sterimol/B2: 2.85405	Sterimol/B3: 3.21569
Sterimol/B4: 8.53306	Sterimol/L: 12.3254

Surface and Volume Properties
Accessible surface: 431.08	Positive charged surface: 282.212	Negative charged surface: 148.867	Volume: 210.875
Hydrophobic surface: 341.796	Hydrophilic surface: 89.284

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.