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MMsINC code: MMs01827079

Type: Neutral
Formula: C₂₁H₂₁NO₃

SMILES:

O(CCCCC)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(O)=O

InChI:

InChI=1/C21H21NO3/c1-2-3-6-13-25-16-11-9-15(10-12-16)20-14-18(21(23)24)17-7-4-5-8-19(17)22-20/h4-5,7-12,14H,2-3,6,13H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4813 kcal/mol

Physical Properties
Molecular Weight: 335.403 g/mol	logS: -5.9478	SlogP: 5.169	Reactive groups: 0

Topological Properties
Globularity: 0.00595201	Sterimol/B1: 2.37872	Sterimol/B2: 2.38741	Sterimol/B3: 5.05405
Sterimol/B4: 5.67353	Sterimol/L: 21.1928

Surface and Volume Properties
Accessible surface: 633.973	Positive charged surface: 385.881	Negative charged surface: 237.021	Volume: 334.625
Hydrophobic surface: 495.077	Hydrophilic surface: 138.896

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01827080
IBS-ZINC02299243