MMsINC Database Search


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MMsINC code: MMs02274915

Type: Neutral
Formula: C₁₄H₁₇NO₆

SMILES:

O(C(=O)c1cccnc1C(OC(=O)C)OC(=O)C)C(C)C

InChI:

InChI=1/C14H17NO6/c1-8(2)19-13(18)11-6-5-7-15-12(11)14(20-9(3)16)21-10(4)17/h5-8,14H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.593 kcal/mol

Physical Properties
Molecular Weight: 295.291 g/mol	logS: -2.00116	SlogP: 1.8671	Reactive groups: 0

Topological Properties
Globularity: 0.195416	Sterimol/B1: 4.01396	Sterimol/B2: 4.33064	Sterimol/B3: 4.57596
Sterimol/B4: 7.24565	Sterimol/L: 13.8743

Surface and Volume Properties
Accessible surface: 551.223	Positive charged surface: 364.704	Negative charged surface: 186.519	Volume: 271.75
Hydrophobic surface: 433.87	Hydrophilic surface: 117.353

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

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.