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MMsINC code: MMs03067396

Type: Ionized
Formula: C₂₄H₂₀NO₃-

SMILES:

O(c1cc(ccc1)-c1[nH]c2c(cccc2CC)c1CC(=O)[O-])c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4444 kcal/mol

Physical Properties
Molecular Weight: 370.428 g/mol	logS: -6.81968	SlogP: 4.48194	Reactive groups: 0

Topological Properties
Globularity: 0.115425	Sterimol/B1: 2.55685	Sterimol/B2: 2.6178	Sterimol/B3: 6.38553
Sterimol/B4: 9.23505	Sterimol/L: 17.1613

Surface and Volume Properties
Accessible surface: 650.889	Positive charged surface: 354.857	Negative charged surface: 291.693	Volume: 367.5
Hydrophobic surface: 543.322	Hydrophilic surface: 107.567

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs03067395
PUBCHEM-ZINC03742479