MMsINC Database Search


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MMsINC code: MMs02845126

Type: Neutral
Formula: C₁₂H₁₄O₃

SMILES:

O(C(=O)Cc1ccc(cc1)C(=O)C)CC

InChI:

InChI=1/C12H14O3/c1-3-15-12(14)8-10-4-6-11(7-5-10)9(2)13/h4-7H,3,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4551 kcal/mol

Physical Properties
Molecular Weight: 206.241 g/mol	logS: -2.46756	SlogP: 1.99477	Reactive groups: 1

Topological Properties
Globularity: 0.0591927	Sterimol/B1: 2.71868	Sterimol/B2: 2.86085	Sterimol/B3: 3.94011
Sterimol/B4: 4.29748	Sterimol/L: 15.3872

Surface and Volume Properties
Accessible surface: 446.479	Positive charged surface: 287.053	Negative charged surface: 159.426	Volume: 208.875
Hydrophobic surface: 346.56	Hydrophilic surface: 99.919

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.