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MMsINC code: MMs02616443

Type: Neutral
Formula: C₂₂H₂₅NO₄

SMILES:

O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NCCCCCCC(O)=O

InChI:

InChI=1/C22H25NO4/c24-21(25)13-3-1-2-8-14-23-22(26)27-15-20-18-11-6-4-9-16(18)17-10-5-7-12-19(17)20/h4-7,9-12,20H,1-3,8,13-15H2,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7645 kcal/mol

Physical Properties
Molecular Weight: 367.445 g/mol	logS: -5.09093	SlogP: 4.5602	Reactive groups: 0

Topological Properties
Globularity: 0.0167923	Sterimol/B1: 2.50288	Sterimol/B2: 3.47149	Sterimol/B3: 3.86602
Sterimol/B4: 7.80604	Sterimol/L: 22.9683

Surface and Volume Properties
Accessible surface: 695.761	Positive charged surface: 440.973	Negative charged surface: 244.774	Volume: 366.5
Hydrophobic surface: 537.788	Hydrophilic surface: 157.973

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02616444
PEPTECH-ZINC02386097