MMsINC Database Search


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MMsINC code: MMs03360586

Type: Neutral
Formula: C₁₄H₁₇NO₆

SMILES:

O(C(=O)C)CC(NC(OCc1ccccc1)=O)C(OC)=O

InChI:

InChI=1/C14H17NO6/c1-10(16)20-9-12(13(17)19-2)15-14(18)21-8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,15,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6808 kcal/mol

Physical Properties
Molecular Weight: 295.291 g/mol	logS: -2.43153	SlogP: 1.2839	Reactive groups: 0

Topological Properties
Globularity: 0.0963494	Sterimol/B1: 2.52441	Sterimol/B2: 2.96674	Sterimol/B3: 4.65992
Sterimol/B4: 8.29329	Sterimol/L: 15.3942

Surface and Volume Properties
Accessible surface: 579.653	Positive charged surface: 380.881	Negative charged surface: 198.772	Volume: 273.5
Hydrophobic surface: 451.047	Hydrophilic surface: 128.606

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.