MMsINC Database Search


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MMsINC code: MMs02214785

Type: Neutral
Formula: C₁₄H₁₈O₄

SMILES:

O(C(=O)c1ccccc1C(OC(C)C)=O)C(C)C

InChI:

InChI=1/C14H18O4/c1-9(2)17-13(15)11-7-5-6-8-12(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)=57.0244 kcal/mol

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

Topological Properties
Globularity: 0.075242	Sterimol/B1: 2.40579	Sterimol/B2: 2.86809	Sterimol/B3: 4.03026
Sterimol/B4: 8.73548	Sterimol/L: 13.5393

Surface and Volume Properties
Accessible surface: 509.512	Positive charged surface: 332.318	Negative charged surface: 177.194	Volume: 252.375
Hydrophobic surface: 390.1	Hydrophilic surface: 119.412

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.