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MMsINC code: MMs01329904

Type: Neutral
Formula: C₂₁H₂₃NO₄

SMILES:

O(CCC(OCC(=O)N1CCCc2c1cccc2)=O)c1ccc(cc1)C

InChI:

InChI=1/C21H23NO4/c1-16-8-10-18(11-9-16)25-14-12-21(24)26-15-20(23)22-13-4-6-17-5-2-3-7-19(17)22/h2-3,5,7-11H,4,6,12-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5445 kcal/mol

Physical Properties
Molecular Weight: 353.418 g/mol	logS: -4.47535	SlogP: 3.28649	Reactive groups: 1

Topological Properties
Globularity: 0.00793152	Sterimol/B1: 2.97569	Sterimol/B2: 2.99271	Sterimol/B3: 3.96256
Sterimol/B4: 5.95412	Sterimol/L: 21.814

Surface and Volume Properties
Accessible surface: 663.94	Positive charged surface: 426.076	Negative charged surface: 237.864	Volume: 346.25
Hydrophobic surface: 589.797	Hydrophilic surface: 74.143

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.