MMsINC Database Search


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MMsINC code: MMs01790756

Type: Neutral
Formula: C₂₁H₁₇NO₅

SMILES:

O\1c2c(ccc(OC(C(OC)=O)C)c2)C(=O)/C/1=C/c1c2c([nH]c1)cccc2

InChI:

InChI=1/C21H17NO5/c1-12(21(24)25-2)26-14-7-8-16-18(10-14)27-19(20(16)23)9-13-11-22-17-6-4-3-5-15(13)17/h3-12,22H,1-2H3/b19-9+/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.662 kcal/mol

Physical Properties
Molecular Weight: 363.369 g/mol	logS: -5.62415	SlogP: 3.7244	Reactive groups: 1

Topological Properties
Globularity: 0.033909	Sterimol/B1: 2.04423	Sterimol/B2: 3.67708	Sterimol/B3: 4.29088
Sterimol/B4: 5.42021	Sterimol/L: 21.3561

Surface and Volume Properties
Accessible surface: 635.181	Positive charged surface: 385.246	Negative charged surface: 244.839	Volume: 333.375
Hydrophobic surface: 504.269	Hydrophilic surface: 130.912

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.