MMsINC Database Search


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MMsINC code: MMs02469561

Type: Neutral
Formula: C₁₄H₁₇NO₄

SMILES:

O1C(=NC2C(O)C(OCC12C)OC)c1ccccc1

InChI:

InChI=1/C14H17NO4/c1-14-8-18-13(17-2)10(16)11(14)15-12(19-14)9-6-4-3-5-7-9/h3-7,10-11,13,16H,8H2,1-2H3/t10-,11+,13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3477 kcal/mol

Physical Properties
Molecular Weight: 263.293 g/mol	logS: -2.44974	SlogP: 0.9543	Reactive groups: 0

Topological Properties
Globularity: 0.14057	Sterimol/B1: 2.18666	Sterimol/B2: 3.33162	Sterimol/B3: 3.95485
Sterimol/B4: 7.05343	Sterimol/L: 14.5438

Surface and Volume Properties
Accessible surface: 490.816	Positive charged surface: 346.691	Negative charged surface: 144.124	Volume: 249.75
Hydrophobic surface: 403.138	Hydrophilic surface: 87.678

Pharmacophoric Properties
Hydrogen bond donors: 1	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.