MMsINC Database Search


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MMsINC code: MMs02615639

Type: Neutral
Formula: C₁₈H₂₁N₃O₆

SMILES:

O(c1ccccc1C(=O)NCCCC(OC)=O)c1nc(OC)cc(OC)n1

InChI:

InChI=1/C18H21N3O6/c1-24-14-11-15(25-2)21-18(20-14)27-13-8-5-4-7-12(13)17(23)19-10-6-9-16(22)26-3/h4-5,7-8,11H,6,9-10H2,1-3H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0034 kcal/mol

Physical Properties
Molecular Weight: 375.381 g/mol	logS: -4.03346	SlogP: 1.9691	Reactive groups: 1

Topological Properties
Globularity: 0.119364	Sterimol/B1: 2.54071	Sterimol/B2: 5.55072	Sterimol/B3: 6.56242
Sterimol/B4: 7.43854	Sterimol/L: 17.4498

Surface and Volume Properties
Accessible surface: 665.873	Positive charged surface: 504.768	Negative charged surface: 161.105	Volume: 346.125
Hydrophobic surface: 546.225	Hydrophilic surface: 119.648

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