MMsINC Database Search


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MMsINC code: MMs02423629

Type: Neutral
Formula: C₁₆H₁₈O₇

SMILES:

O1C(C)C(OC(=O)c2ccccc2)C(OC(=O)C)C1OC(=O)C

InChI:

InChI=1/C16H18O7/c1-9-13(23-15(19)12-7-5-4-6-8-12)14(21-10(2)17)16(20-9)22-11(3)18/h4-9,13-14,16H,1-3H3/t9-,13-,14-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8745 kcal/mol

Physical Properties
Molecular Weight: 322.313 g/mol	logS: -3.09709	SlogP: 1.4516	Reactive groups: 0

Topological Properties
Globularity: 0.367344	Sterimol/B1: 2.15625	Sterimol/B2: 4.3333	Sterimol/B3: 6.02412
Sterimol/B4: 8.92104	Sterimol/L: 13.4157

Surface and Volume Properties
Accessible surface: 572.535	Positive charged surface: 336.525	Negative charged surface: 236.01	Volume: 294.875
Hydrophobic surface: 442.938	Hydrophilic surface: 129.597

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

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.