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MMsINC code: MMs03070448

Type: Ionized
Formula: C₂₄H₂₂NO₃-

SMILES:

O(CCCC)c1cc2c([nH]c(-c3c4c(ccc3)cccc4)c2CC(=O)[O-])cc1

InChI:

InChI=1/C24H23NO3/c1-2-3-13-28-17-11-12-22-20(14-17)21(15-23(26)27)24(25-22)19-10-6-8-16-7-4-5-9-18(16)19/h4-12,14,25H,2-3,13,15H2,1H3,(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6055 kcal/mol

Physical Properties
Molecular Weight: 372.444 g/mol	logS: -7.33374	SlogP: 4.45937	Reactive groups: 0

Topological Properties
Globularity: 0.0412907	Sterimol/B1: 3.16627	Sterimol/B2: 4.1074	Sterimol/B3: 4.99441
Sterimol/B4: 5.89358	Sterimol/L: 20.3245

Surface and Volume Properties
Accessible surface: 664.653	Positive charged surface: 391.284	Negative charged surface: 260.786	Volume: 371.75
Hydrophobic surface: 549.046	Hydrophilic surface: 115.607

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs03070447
PUBCHEM-ZINC03752801