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MMsINC code: MMs03545603

Type: Neutral
Formula: C₂₄H₂₇NO₃

SMILES:

o1c(c(nc1CCCCCCCCC(O)=O)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C24H27NO3/c26-22(27)18-12-4-2-1-3-11-17-21-25-23(19-13-7-5-8-14-19)24(28-21)20-15-9-6-10-16-20/h5-10,13-16H,1-4,11-12,17-18H2,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6643 kcal/mol

Physical Properties
Molecular Weight: 377.484 g/mol	logS: -7.1988	SlogP: 6.36637	Reactive groups: 0

Topological Properties
Globularity: 0.0401585	Sterimol/B1: 2.8852	Sterimol/B2: 2.92242	Sterimol/B3: 5.26978
Sterimol/B4: 9.09061	Sterimol/L: 22.1716

Surface and Volume Properties
Accessible surface: 721.599	Positive charged surface: 486.866	Negative charged surface: 234.733	Volume: 392
Hydrophobic surface: 601.036	Hydrophilic surface: 120.563

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs03545604
PUBCHEM-ZINC06116623