MMsINC Database Search


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MMsINC code: MMs03030308

Type: Neutral
Formula: C₁₄H₁₈O₄

SMILES:

O(C(=O)c1ccc(cc1)C(OC(C)C)=O)C(C)C

InChI:

InChI=1/C14H18O4/c1-9(2)17-13(15)11-5-7-12(8-6-11)14(16)18-10(3)4/h5-10H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.476 kcal/mol

Physical Properties
Molecular Weight: 250.294 g/mol	logS: -3.45718	SlogP: 2.817	Reactive groups: 0

Topological Properties
Globularity: 0.0443697	Sterimol/B1: 2.39274	Sterimol/B2: 2.4941	Sterimol/B3: 4.46469
Sterimol/B4: 5.94039	Sterimol/L: 16.2675

Surface and Volume Properties
Accessible surface: 527.979	Positive charged surface: 334.148	Negative charged surface: 193.831	Volume: 251.875
Hydrophobic surface: 380.523	Hydrophilic surface: 147.456

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.