MMsINC Database Search


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MMsINC code: MMs02610055

Type: Neutral
Formula: C₁₈H₂₁N₃O₆

SMILES:

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

InChI:

InChI=1/C18H21N3O6/c1-5-12(17(23)26-4)19-16(22)11-8-6-7-9-13(11)27-18-20-14(24-2)10-15(21-18)25-3/h6-10,12H,5H2,1-4H3,(H,19,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5562 kcal/mol

Physical Properties
Molecular Weight: 375.381 g/mol	logS: -4.47875	SlogP: 1.9675	Reactive groups: 0

Topological Properties
Globularity: 0.285448	Sterimol/B1: 2.40219	Sterimol/B2: 4.80595	Sterimol/B3: 7.5207
Sterimol/B4: 8.19179	Sterimol/L: 13.9158

Surface and Volume Properties
Accessible surface: 642.722	Positive charged surface: 481.561	Negative charged surface: 161.161	Volume: 343.75
Hydrophobic surface: 527.676	Hydrophilic surface: 115.046

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.