MMsINC Database Search


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MMsINC code: MMs01416326

Type: Neutral
Formula: C₂₀H₂₁NO₇

SMILES:

O1c2cc(ccc2OC1)CNC(=O)C(OC(=O)c1c(OC)cccc1OC)C

InChI:

InChI=1/C20H21NO7/c1-12(28-20(23)18-15(24-2)5-4-6-16(18)25-3)19(22)21-10-13-7-8-14-17(9-13)27-11-26-14/h4-9,12H,10-11H2,1-3H3,(H,21,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.751 kcal/mol

Physical Properties
Molecular Weight: 387.388 g/mol	logS: -4.09015	SlogP: 2.5606	Reactive groups: 0

Topological Properties
Globularity: 0.0270177	Sterimol/B1: 3.18163	Sterimol/B2: 3.83837	Sterimol/B3: 4.13665
Sterimol/B4: 7.94618	Sterimol/L: 19.8489

Surface and Volume Properties
Accessible surface: 681.92	Positive charged surface: 479.518	Negative charged surface: 202.403	Volume: 354
Hydrophobic surface: 524.276	Hydrophilic surface: 157.644

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.