MMsINC Database Search


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MMsINC code: MMs02255988

Type: Neutral
Formula: C₁₄H₁₈O₆

SMILES:

O(Cc1ccc(cc1)COC(OCC)=O)C(OCC)=O

InChI:

InChI=1/C14H18O6/c1-3-17-13(15)19-9-11-5-7-12(8-6-11)10-20-14(16)18-4-2/h5-8H,3-4,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.4217 kcal/mol

Physical Properties
Molecular Weight: 282.292 g/mol	logS: -2.9564	SlogP: 3.5656	Reactive groups: 0

Topological Properties
Globularity: 0.0291078	Sterimol/B1: 2.53229	Sterimol/B2: 3.61799	Sterimol/B3: 3.62079
Sterimol/B4: 4.50745	Sterimol/L: 21.5193

Surface and Volume Properties
Accessible surface: 576.398	Positive charged surface: 382.67	Negative charged surface: 193.728	Volume: 268.75
Hydrophobic surface: 406.57	Hydrophilic surface: 169.828

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.