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MMsINC code: MMs03068104

Type: Ionized
Formula: C₂₄H₂₀NO₃-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.817 kcal/mol

Physical Properties
Molecular Weight: 370.428 g/mol	logS: -6.99851	SlogP: 4.11129	Reactive groups: 0

Topological Properties
Globularity: 0.0210384	Sterimol/B1: 2.04495	Sterimol/B2: 2.82389	Sterimol/B3: 3.53414
Sterimol/B4: 9.01492	Sterimol/L: 20.5078

Surface and Volume Properties
Accessible surface: 653.998	Positive charged surface: 373.441	Negative charged surface: 270.06	Volume: 366.125
Hydrophobic surface: 555.309	Hydrophilic surface: 98.689

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:

MMs03068103
PUBCHEM-ZINC03745934