MMsINC Database Search


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MMsINC code: MMs00302493

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)=82.0875 kcal/mol

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

Topological Properties
Globularity: 0.312217	Sterimol/B1: 2.0821	Sterimol/B2: 2.91667	Sterimol/B3: 6.41889
Sterimol/B4: 10.7513	Sterimol/L: 14.204

Surface and Volume Properties
Accessible surface: 613.185	Positive charged surface: 356.498	Negative charged surface: 251.898	Volume: 341.875
Hydrophobic surface: 499.992	Hydrophilic surface: 113.193

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.