MMsINC Database Search


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MMsINC code: MMs02864597

Type: Neutral
Formula: C₁₄H₁₈O₄

SMILES:

O(C(COC(=O)CC)c1ccccc1)C(=O)CC

InChI:

InChI=1/C14H18O4/c1-3-13(15)17-10-12(18-14(16)4-2)11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3041 kcal/mol

Physical Properties
Molecular Weight: 250.294 g/mol	logS: -2.59304	SlogP: 2.7296	Reactive groups: 1

Topological Properties
Globularity: 0.155746	Sterimol/B1: 3.05996	Sterimol/B2: 3.78341	Sterimol/B3: 3.98592
Sterimol/B4: 7.70659	Sterimol/L: 14.1599

Surface and Volume Properties
Accessible surface: 512.066	Positive charged surface: 345.053	Negative charged surface: 167.014	Volume: 251.25
Hydrophobic surface: 408.06	Hydrophilic surface: 104.006

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.