MMsINC Database Search


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MMsINC code: MMs00919011

Type: Neutral
Formula: C₂₀H₂₆N₂O₅

SMILES:

O1CCCC1C(=O)Nc1ccc(cc1)C(=O)N1CCC(CC1)C(OCC)=O

InChI:

InChI=1/C20H26N2O5/c1-2-26-20(25)15-9-11-22(12-10-15)19(24)14-5-7-16(8-6-14)21-18(23)17-4-3-13-27-17/h5-8,15,17H,2-4,9-13H2,1H3,(H,21,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.776 kcal/mol

Physical Properties
Molecular Weight: 374.437 g/mol	logS: -3.36637	SlogP: 2.2194	Reactive groups: 0

Topological Properties
Globularity: 0.0314007	Sterimol/B1: 2.89109	Sterimol/B2: 3.1058	Sterimol/B3: 3.90768
Sterimol/B4: 5.63643	Sterimol/L: 22.4051

Surface and Volume Properties
Accessible surface: 679.129	Positive charged surface: 484.968	Negative charged surface: 194.161	Volume: 355.625
Hydrophobic surface: 533.011	Hydrophilic surface: 146.118

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.