MMsINC Database Search


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MMsINC code: MMs01461886

Type: Neutral
Formula: C₂₁H₁₇NO₇

SMILES:

O1c2c(cccc2)C(=O)C=C1C(OCC(=O)Nc1ccccc1C(OCC)=O)=O

InChI:

InChI=1/C21H17NO7/c1-2-27-20(25)13-7-3-5-9-15(13)22-19(24)12-28-21(26)18-11-16(23)14-8-4-6-10-17(14)29-18/h3-11H,2,12H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.989 kcal/mol

Physical Properties
Molecular Weight: 395.367 g/mol	logS: -5.89413	SlogP: 2.5042	Reactive groups: 1

Topological Properties
Globularity: 0.0228146	Sterimol/B1: 2.40475	Sterimol/B2: 2.84235	Sterimol/B3: 4.36181
Sterimol/B4: 8.0279	Sterimol/L: 20.5345

Surface and Volume Properties
Accessible surface: 679.683	Positive charged surface: 403.725	Negative charged surface: 275.958	Volume: 350.75
Hydrophobic surface: 505.239	Hydrophilic surface: 174.444

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.