MMsINC Database Search


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MMsINC code: MMs00897561

Type: Neutral
Formula: C₁₈H₂₄N₂O₅

SMILES:

O1c2cc(ccc2OC1)CNC(=O)C1CC(=O)N(C1)CCCOCC

InChI:

InChI=1/C18H24N2O5/c1-2-23-7-3-6-20-11-14(9-17(20)21)18(22)19-10-13-4-5-15-16(8-13)25-12-24-15/h4-5,8,14H,2-3,6-7,9-12H2,1H3,(H,19,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5835 kcal/mol

Physical Properties
Molecular Weight: 348.399 g/mol	logS: -2.01155	SlogP: 1.573	Reactive groups: 0

Topological Properties
Globularity: 0.03566	Sterimol/B1: 2.11281	Sterimol/B2: 3.44819	Sterimol/B3: 4.42986
Sterimol/B4: 5.42626	Sterimol/L: 22.5957

Surface and Volume Properties
Accessible surface: 653.68	Positive charged surface: 483.277	Negative charged surface: 170.402	Volume: 331.75
Hydrophobic surface: 484.81	Hydrophilic surface: 168.87

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