MMsINC Database Search


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MMsINC code: MMs02178472

Type: Neutral
Formula: C₁₈H₂₂O₈

SMILES:

O(C(COC(=O)C)c1cc(ccc1)C(OC(=O)C)COC(=O)C)C(=O)C

InChI:

InChI=1/C18H22O8/c1-11(19)23-9-17(25-13(3)21)15-6-5-7-16(8-15)18(26-14(4)22)10-24-12(2)20/h5-8,17-18H,9-10H2,1-4H3/t17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0719 kcal/mol

Physical Properties
Molecular Weight: 366.366 g/mol	logS: -2.99412	SlogP: 2.2122	Reactive groups: 0

Topological Properties
Globularity: 0.150909	Sterimol/B1: 2.52755	Sterimol/B2: 3.9872	Sterimol/B3: 7.44041
Sterimol/B4: 7.61062	Sterimol/L: 17.2672

Surface and Volume Properties
Accessible surface: 690.866	Positive charged surface: 426.12	Negative charged surface: 264.746	Volume: 343.5
Hydrophobic surface: 526.094	Hydrophilic surface: 164.772

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.