MMsINC Database Search


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MMsINC code: MMs00302491

Type: Neutral
Formula: C₁₉H₂₁NO₇

SMILES:

O1CC(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1n1c2c(cccc2)cc1

InChI:

InChI=1/C19H21NO7/c1-11(21)25-16-10-24-19(18(27-13(3)23)17(16)26-12(2)22)20-9-8-14-6-4-5-7-15(14)20/h4-9,16-19H,10H2,1-3H3/t16-,17+,18+,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0758 kcal/mol

Physical Properties
Molecular Weight: 375.377 g/mol	logS: -2.98759	SlogP: 2.0607	Reactive groups: 0

Topological Properties
Globularity: 0.197177	Sterimol/B1: 2.88191	Sterimol/B2: 3.47827	Sterimol/B3: 6.20468
Sterimol/B4: 7.15609	Sterimol/L: 16.0508

Surface and Volume Properties
Accessible surface: 609.12	Positive charged surface: 372.769	Negative charged surface: 233.431	Volume: 341.625
Hydrophobic surface: 511.576	Hydrophilic surface: 97.544

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.