MMsINC Database Search


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MMsINC code: MMs01990095

Type: Neutral
Formula: C₁₉H₂₈N₂O₅

SMILES:

O(C)c1cc(ccc1OC)C(N1CCN(CC1)C(=O)CCCC(O)=O)C

InChI:

InChI=1/C19H28N2O5/c1-14(15-7-8-16(25-2)17(13-15)26-3)20-9-11-21(12-10-20)18(22)5-4-6-19(23)24/h7-8,13-14H,4-6,9-12H2,1-3H3,(H,23,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1695 kcal/mol

Physical Properties
Molecular Weight: 364.442 g/mol	logS: -1.86117	SlogP: 2.2594	Reactive groups: 0

Topological Properties
Globularity: 0.115742	Sterimol/B1: 2.33118	Sterimol/B2: 3.75607	Sterimol/B3: 5.68283
Sterimol/B4: 8.55311	Sterimol/L: 17.9918

Surface and Volume Properties
Accessible surface: 653.797	Positive charged surface: 518.461	Negative charged surface: 135.336	Volume: 355
Hydrophobic surface: 487.622	Hydrophilic surface: 166.175

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.