MMsINC Database Search


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MMsINC code: MMs01584500

Type: Neutral
Formula: C₁₈H₁₅NO₇

SMILES:

O1c2cc(C(=O)C)c(NC(=O)COC(=O)c3ccccc3O)cc2OC1

InChI:

InChI=1/C18H15NO7/c1-10(20)12-6-15-16(26-9-25-15)7-13(12)19-17(22)8-24-18(23)11-4-2-3-5-14(11)21/h2-7,21H,8-9H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.382 kcal/mol

Physical Properties
Molecular Weight: 357.318 g/mol	logS: -3.66846	SlogP: 2.119	Reactive groups: 0

Topological Properties
Globularity: 0.0252869	Sterimol/B1: 2.46959	Sterimol/B2: 2.54001	Sterimol/B3: 4.1239
Sterimol/B4: 8.69099	Sterimol/L: 17.2297

Surface and Volume Properties
Accessible surface: 594.009	Positive charged surface: 374.355	Negative charged surface: 219.654	Volume: 310.875
Hydrophobic surface: 398.042	Hydrophilic surface: 195.967

Pharmacophoric Properties
Hydrogen bond donors: 2	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.