MMsINC Database Search


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MMsINC code: MMs00897560

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.679 kcal/mol

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

Topological Properties
Globularity: 0.0441526	Sterimol/B1: 2.64661	Sterimol/B2: 3.33037	Sterimol/B3: 4.86837
Sterimol/B4: 5.62455	Sterimol/L: 22.146

Surface and Volume Properties
Accessible surface: 658.576	Positive charged surface: 484.255	Negative charged surface: 174.321	Volume: 337.875
Hydrophobic surface: 489.779	Hydrophilic surface: 168.797

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.