MMsINC Database Search


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MMsINC code: MMs01489171

Type: Neutral
Formula: C₁₅H₁₆O₇

SMILES:

O1CCOC=C1C(OCC(=O)c1ccc(OC)cc1OC)=O

InChI:

InChI=1/C15H16O7/c1-18-10-3-4-11(13(7-10)19-2)12(16)8-22-15(17)14-9-20-5-6-21-14/h3-4,7,9H,5-6,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.726 kcal/mol

Physical Properties
Molecular Weight: 308.286 g/mol	logS: -2.7274	SlogP: 1.3179	Reactive groups: 0

Topological Properties
Globularity: 0.0115112	Sterimol/B1: 1.97966	Sterimol/B2: 2.87762	Sterimol/B3: 2.96198
Sterimol/B4: 8.07895	Sterimol/L: 18.0996

Surface and Volume Properties
Accessible surface: 554.293	Positive charged surface: 406.25	Negative charged surface: 148.043	Volume: 274.75
Hydrophobic surface: 443.28	Hydrophilic surface: 111.013

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.