MMsINC Database Search


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MMsINC code: MMs01430021

Type: Neutral
Formula: C₁₆H₁₅NO₆

SMILES:

O(C)c1ccccc1NC(=O)COC(=O)c1ccc(O)cc1O

InChI:

InChI=1/C16H15NO6/c1-22-14-5-3-2-4-12(14)17-15(20)9-23-16(21)11-7-6-10(18)8-13(11)19/h2-8,18-19H,9H2,1H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.052 kcal/mol

Physical Properties
Molecular Weight: 317.297 g/mol	logS: -3.08952	SlogP: 1.9019	Reactive groups: 0

Topological Properties
Globularity: 0.0175228	Sterimol/B1: 2.35823	Sterimol/B2: 2.54829	Sterimol/B3: 3.58729
Sterimol/B4: 6.88254	Sterimol/L: 17.5264

Surface and Volume Properties
Accessible surface: 565.731	Positive charged surface: 376.023	Negative charged surface: 189.708	Volume: 283.375
Hydrophobic surface: 391.58	Hydrophilic surface: 174.151

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.