MMsINC Database Search


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MMsINC code: MMs01946774

Type: Neutral
Formula: C₁₈H₂₆N₂O₅

SMILES:

O1CCC(CC1)(CNC(=O)C(=O)NCCCO)c1ccc(OC)cc1

InChI:

InChI=1/C18H26N2O5/c1-24-15-5-3-14(4-6-15)18(7-11-25-12-8-18)13-20-17(23)16(22)19-9-2-10-21/h3-6,21H,2,7-13H2,1H3,(H,19,22)(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5538 kcal/mol

Physical Properties
Molecular Weight: 350.415 g/mol	logS: -2.2588	SlogP: 0.3582	Reactive groups: 0

Topological Properties
Globularity: 0.0859624	Sterimol/B1: 2.51786	Sterimol/B2: 3.81789	Sterimol/B3: 4.55961
Sterimol/B4: 10.6848	Sterimol/L: 16.5029

Surface and Volume Properties
Accessible surface: 632.887	Positive charged surface: 480.525	Negative charged surface: 152.362	Volume: 337.125
Hydrophobic surface: 467.865	Hydrophilic surface: 165.022

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.