MMsINC Database Search


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MMsINC code: MMs02615622

Type: Neutral
Formula: C₁₈H₂₁N₃O₆

SMILES:

O(c1ccccc1C(=O)NC(C(OCC)=O)C)c1nc(OC)cc(OC)n1

InChI:

InChI=1/C18H21N3O6/c1-5-26-17(23)11(2)19-16(22)12-8-6-7-9-13(12)27-18-20-14(24-3)10-15(21-18)25-4/h6-11H,5H2,1-4H3,(H,19,22)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1452 kcal/mol

Physical Properties
Molecular Weight: 375.381 g/mol	logS: -4.60419	SlogP: 1.9675	Reactive groups: 0

Topological Properties
Globularity: 0.196537	Sterimol/B1: 4.65513	Sterimol/B2: 5.38135	Sterimol/B3: 5.42119
Sterimol/B4: 8.03632	Sterimol/L: 15.2012

Surface and Volume Properties
Accessible surface: 661.869	Positive charged surface: 476.591	Negative charged surface: 185.278	Volume: 350.75
Hydrophobic surface: 516.265	Hydrophilic surface: 145.604

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