MMsINC Database Search


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MMsINC code: MMs00023050

Type: Neutral
Formula: C₁₂H₁₄O₃

SMILES:

O(C(=O)C(=O)CCc1ccccc1)CC

InChI:

InChI=1/C12H14O3/c1-2-15-12(14)11(13)9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0438 kcal/mol

Physical Properties
Molecular Weight: 206.241 g/mol	logS: -2.36856	SlogP: 1.75137	Reactive groups: 0

Topological Properties
Globularity: 0.0487535	Sterimol/B1: 3.37678	Sterimol/B2: 3.40119	Sterimol/B3: 3.61749
Sterimol/B4: 3.62148	Sterimol/L: 16.0048

Surface and Volume Properties
Accessible surface: 448.733	Positive charged surface: 277.495	Negative charged surface: 171.238	Volume: 209.75
Hydrophobic surface: 347.158	Hydrophilic surface: 101.575

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.