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MMsINC code: MMs03068103

Type: Neutral
Formula: C₂₄H₂₁NO₃

SMILES:

O(C)c1cc(c2[nH]c(-c3ccc(cc3)-c3ccccc3)c(c2c1)CC(O)=O)C

InChI:

InChI=1/C24H21NO3/c1-15-12-19(28-2)13-20-21(14-22(26)27)24(25-23(15)20)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-13,25H,14H2,1-2H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.792 kcal/mol

Physical Properties
Molecular Weight: 371.436 g/mol	logS: -6.73806	SlogP: 5.44599	Reactive groups: 0

Topological Properties
Globularity: 0.0245547	Sterimol/B1: 2.16801	Sterimol/B2: 2.23101	Sterimol/B3: 3.99187
Sterimol/B4: 9.17007	Sterimol/L: 20.3527

Surface and Volume Properties
Accessible surface: 644.668	Positive charged surface: 374.146	Negative charged surface: 255.22	Volume: 365.25
Hydrophobic surface: 538.71	Hydrophilic surface: 105.958

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03068104
PUBCHEM-ZINC03745934