MMsINC Database Search


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MMsINC code: MMs02374268

Type: Neutral
Formula: C₂₁H₁₇NO₈

SMILES:

O1C2(N(CC)C(=O)c3c(cc(OC)c(OC)c3)C2=O)c2c(cc3OCOc3c2)C1=O

InChI:

InChI=1/C21H17NO8/c1-4-22-19(24)11-6-15(27-3)14(26-2)5-10(11)18(23)21(22)13-8-17-16(28-9-29-17)7-12(13)20(25)30-21/h5-8H,4,9H2,1-3H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.334 kcal/mol

Physical Properties
Molecular Weight: 411.366 g/mol	logS: -4.61627	SlogP: 2.4258	Reactive groups: 0

Topological Properties
Globularity: 0.296752	Sterimol/B1: 2.20036	Sterimol/B2: 4.64287	Sterimol/B3: 4.71416
Sterimol/B4: 10.6108	Sterimol/L: 13.7125

Surface and Volume Properties
Accessible surface: 615.314	Positive charged surface: 418.105	Negative charged surface: 197.209	Volume: 350
Hydrophobic surface: 413.647	Hydrophilic surface: 201.667

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 7	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: 0

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Ions/Tautomers related molecules: no related molecules available.