MMsINC Database Search


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MMsINC code: MMs01442876

Type: Neutral
Formula: C₂₁H₁₇NO₆

SMILES:

O1c2cc(ccc2OC1)CNC(=O)COC(=O)c1ccc2c(cccc2)c1O

InChI:

InChI=1/C21H17NO6/c23-19(22-10-13-5-8-17-18(9-13)28-12-27-17)11-26-21(25)16-7-6-14-3-1-2-4-15(14)20(16)24/h1-9,24H,10-12H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.916 kcal/mol

Physical Properties
Molecular Weight: 379.368 g/mol	logS: -5.17811	SlogP: 3.0137	Reactive groups: 0

Topological Properties
Globularity: 0.0229898	Sterimol/B1: 3.32812	Sterimol/B2: 3.74166	Sterimol/B3: 4.27227
Sterimol/B4: 4.71101	Sterimol/L: 22.0482

Surface and Volume Properties
Accessible surface: 659.515	Positive charged surface: 402.51	Negative charged surface: 245.933	Volume: 341.5
Hydrophobic surface: 475.535	Hydrophilic surface: 183.98

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.