MMsINC Database Search


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MMsINC code: MMs00302492

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2988 kcal/mol

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

Topological Properties
Globularity: 0.108042	Sterimol/B1: 3.8458	Sterimol/B2: 4.13768	Sterimol/B3: 4.31976
Sterimol/B4: 6.65615	Sterimol/L: 16.2479

Surface and Volume Properties
Accessible surface: 596.385	Positive charged surface: 372.906	Negative charged surface: 220.559	Volume: 340.875
Hydrophobic surface: 497.39	Hydrophilic surface: 98.995

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.