MMsINC Database Search


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MMsINC code: MMs02454024

Type: Neutral
Formula: C₁₁H₂₀N₂O₅

SMILES:

O1C2C(OC(OC2)(C)C)C(NC(=O)NC)C1OC

InChI:

InChI=1/C11H20N2O5/c1-11(2)16-5-6-8(18-11)7(9(15-4)17-6)13-10(14)12-3/h6-9H,5H2,1-4H3,(H2,12,13,14)/t6-,7+,8+,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1525 kcal/mol

Physical Properties
Molecular Weight: 260.29 g/mol	logS: -1.06368	SlogP: -0.1932	Reactive groups: 1

Topological Properties
Globularity: 0.18417	Sterimol/B1: 2.67038	Sterimol/B2: 2.96078	Sterimol/B3: 4.67624
Sterimol/B4: 6.77442	Sterimol/L: 12.6747

Surface and Volume Properties
Accessible surface: 493.107	Positive charged surface: 417.362	Negative charged surface: 75.7449	Volume: 240.625
Hydrophobic surface: 375.528	Hydrophilic surface: 117.579

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.