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MMsINC code: MMs01825674

Type: Neutral
Formula: C₂₁H₂₃NO₄

SMILES:

OC(=O)Cc1cc2c3cc(ccc3n(c2cc1)CCCCC)CC(O)=O

InChI:

InChI=1/C21H23NO4/c1-2-3-4-9-22-18-7-5-14(12-20(23)24)10-16(18)17-11-15(13-21(25)26)6-8-19(17)22/h5-8,10-11H,2-4,9,12-13H2,1H3,(H,23,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8297 kcal/mol

Physical Properties
Molecular Weight: 353.418 g/mol	logS: -5.03663	SlogP: 4.50524	Reactive groups: 0

Topological Properties
Globularity: 0.0751667	Sterimol/B1: 2.96049	Sterimol/B2: 3.90175	Sterimol/B3: 6.13819
Sterimol/B4: 8.3313	Sterimol/L: 15.9744

Surface and Volume Properties
Accessible surface: 639.522	Positive charged surface: 416.941	Negative charged surface: 212.204	Volume: 348.375
Hydrophobic surface: 428.495	Hydrophilic surface: 211.027

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01825675
IBS-ZINC02293813