MMsINC Database Search


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MMsINC code: MMs02742313

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7359 kcal/mol

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

Topological Properties
Globularity: 0.0783802	Sterimol/B1: 2.06816	Sterimol/B2: 2.40941	Sterimol/B3: 4.09058
Sterimol/B4: 5.24573	Sterimol/L: 14.5869

Surface and Volume Properties
Accessible surface: 443.456	Positive charged surface: 263.903	Negative charged surface: 179.553	Volume: 208.125
Hydrophobic surface: 358.827	Hydrophilic surface: 84.629

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.