MMsINC Database Search


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MMsINC code: MMs00049715

Type: Neutral
Formula: C₁₂H₁₄O₃

SMILES:

O(C(=O)C)c1ccc(cc1)CCC(=O)C

InChI:

InChI=1/C12H14O3/c1-9(13)3-4-11-5-7-12(8-6-11)15-10(2)14/h5-8H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9344 kcal/mol

Physical Properties
Molecular Weight: 206.241 g/mol	logS: -1.99406	SlogP: 2.13347	Reactive groups: 1

Topological Properties
Globularity: 0.0472739	Sterimol/B1: 2.11626	Sterimol/B2: 3.34881	Sterimol/B3: 3.93314
Sterimol/B4: 3.99855	Sterimol/L: 15.7444

Surface and Volume Properties
Accessible surface: 449.576	Positive charged surface: 271.552	Negative charged surface: 178.024	Volume: 207.875
Hydrophobic surface: 366.93	Hydrophilic surface: 82.646

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.