MMsINC Database Search


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MMsINC code: MMs02201435

Type: Neutral
Formula: C₁₇H₂₁NO₈

SMILES:

O(C(=O)c1ccc(nc1)C(OC(C(OCC)=O)C)=O)C(C(OCC)=O)C

InChI:

InChI=1/C17H21NO8/c1-5-23-14(19)10(3)25-16(21)12-7-8-13(18-9-12)17(22)26-11(4)15(20)24-6-2/h7-11H,5-6H2,1-4H3/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3762 kcal/mol

Physical Properties
Molecular Weight: 367.354 g/mol	logS: -3.1683	SlogP: 1.2984	Reactive groups: 0

Topological Properties
Globularity: 0.0383399	Sterimol/B1: 2.40269	Sterimol/B2: 3.18375	Sterimol/B3: 4.795
Sterimol/B4: 7.31827	Sterimol/L: 21.7654

Surface and Volume Properties
Accessible surface: 692.302	Positive charged surface: 457.17	Negative charged surface: 235.132	Volume: 335
Hydrophobic surface: 446.033	Hydrophilic surface: 246.269

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.