MMsINC Database Search


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MMsINC code: MMs00044834

Type: Neutral
Formula: C₁₅H₁₈O₆

SMILES:

O(C(=O)C)c1c(cc(cc1COC(=O)C)C)COC(=O)C

InChI:

InChI=1/C15H18O6/c1-9-5-13(7-19-10(2)16)15(21-12(4)18)14(6-9)8-20-11(3)17/h5-6H,7-8H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9807 kcal/mol

Physical Properties
Molecular Weight: 294.303 g/mol	logS: -2.9905	SlogP: 2.57932	Reactive groups: 0

Topological Properties
Globularity: 0.0316199	Sterimol/B1: 2.01375	Sterimol/B2: 2.9979	Sterimol/B3: 3.18614
Sterimol/B4: 9.82081	Sterimol/L: 16.72

Surface and Volume Properties
Accessible surface: 562.407	Positive charged surface: 338.223	Negative charged surface: 224.184	Volume: 276.625
Hydrophobic surface: 440.417	Hydrophilic surface: 121.99

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.