MMsINC Database Search


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MMsINC code: MMs02164027

Type: Neutral
Formula: C₁₆H₁₉NO₆

SMILES:

O1C(CC(C(=O)NCC(OCC)=O)C1=O)c1ccccc1OC

InChI:

InChI=1/C16H19NO6/c1-3-22-14(18)9-17-15(19)11-8-13(23-16(11)20)10-6-4-5-7-12(10)21-2/h4-7,11,13H,3,8-9H2,1-2H3,(H,17,19)/t11-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0109 kcal/mol

Physical Properties
Molecular Weight: 321.329 g/mol	logS: -2.83203	SlogP: 1.0742	Reactive groups: 1

Topological Properties
Globularity: 0.0201268	Sterimol/B1: 3.11665	Sterimol/B2: 3.16755	Sterimol/B3: 4.64174
Sterimol/B4: 5.23758	Sterimol/L: 19.527

Surface and Volume Properties
Accessible surface: 592.594	Positive charged surface: 406.904	Negative charged surface: 185.691	Volume: 295.875
Hydrophobic surface: 428.4	Hydrophilic surface: 164.194

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.