MMsINC Database Search


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MMsINC code: MMs01006821

Type: Neutral
Formula: C₁₆H₂₂N₂O₅

SMILES:

O1N=C(CC1C(=O)NC(COC)C)c1cc(OC)ccc1OC

InChI:

InChI=1/C16H22N2O5/c1-10(9-20-2)17-16(19)15-8-13(18-23-15)12-7-11(21-3)5-6-14(12)22-4/h5-7,10,15H,8-9H2,1-4H3,(H,17,19)/t10-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4077 kcal/mol

Physical Properties
Molecular Weight: 322.361 g/mol	logS: -2.69128	SlogP: 1.3479	Reactive groups: 0

Topological Properties
Globularity: 0.0745292	Sterimol/B1: 2.68875	Sterimol/B2: 4.05022	Sterimol/B3: 4.94631
Sterimol/B4: 7.80109	Sterimol/L: 14.5502

Surface and Volume Properties
Accessible surface: 604.148	Positive charged surface: 472.312	Negative charged surface: 131.836	Volume: 309.5
Hydrophobic surface: 493.126	Hydrophilic surface: 111.022

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.