MMsINC Database Search


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MMsINC code: MMs02742314

Type: Neutral
Formula: C₁₂H₁₄O₃

SMILES:

O(Cc1ccccc1)C(=O)C(C(=O)C)C

InChI:

InChI=1/C12H14O3/c1-9(10(2)13)12(14)15-8-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6054 kcal/mol

Physical Properties
Molecular Weight: 206.241 g/mol	logS: -2.18901	SlogP: 2.2213	Reactive groups: 0

Topological Properties
Globularity: 0.0784716	Sterimol/B1: 2.05587	Sterimol/B2: 2.33845	Sterimol/B3: 4.13138
Sterimol/B4: 5.27986	Sterimol/L: 14.5737

Surface and Volume Properties
Accessible surface: 444.574	Positive charged surface: 264.918	Negative charged surface: 179.656	Volume: 208.625
Hydrophobic surface: 359.992	Hydrophilic surface: 84.582

Pharmacophoric Properties
Hydrogen bond donors: 0	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.