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MMsINC code: MMs01725118

Type: Neutral
Formula: C₂₁H₂₅NO₃

SMILES:

O(C(=O)C(O)(c1ccccc1)c1ccccc1)CCN1CCCCC1

InChI:

InChI=1/C21H25NO3/c23-20(25-17-16-22-14-8-3-9-15-22)21(24,18-10-4-1-5-11-18)19-12-6-2-7-13-19/h1-2,4-7,10-13,24H,3,8-9,14-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.982 kcal/mol

Physical Properties
Molecular Weight: 339.435 g/mol	logS: -3.98401	SlogP: 3.2631	Reactive groups: 0

Topological Properties
Globularity: 0.138625	Sterimol/B1: 2.39568	Sterimol/B2: 3.60547	Sterimol/B3: 4.62387
Sterimol/B4: 9.25161	Sterimol/L: 14.396

Surface and Volume Properties
Accessible surface: 621.293	Positive charged surface: 417.512	Negative charged surface: 203.781	Volume: 343.375
Hydrophobic surface: 582.27	Hydrophilic surface: 39.023

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01725119
FDA-ZINC00188746