MMsINC Database Search


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MMsINC code: MMs02756505

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

O1CCN(CC1)C(=O)c1ccc(cc1)COc1ccc(OCC)cc1

InChI:

InChI=1/C20H23NO4/c1-2-24-18-7-9-19(10-8-18)25-15-16-3-5-17(6-4-16)20(22)21-11-13-23-14-12-21/h3-10H,2,11-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.85 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -3.91237	SlogP: 3.4031	Reactive groups: 0

Topological Properties
Globularity: 0.0291435	Sterimol/B1: 3.43315	Sterimol/B2: 3.68096	Sterimol/B3: 4.14936
Sterimol/B4: 4.46299	Sterimol/L: 21.2139

Surface and Volume Properties
Accessible surface: 639.231	Positive charged surface: 441.544	Negative charged surface: 197.686	Volume: 336.875
Hydrophobic surface: 552.971	Hydrophilic surface: 86.26

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.