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MMsINC code: MMs03067364

Type: Ionized
Formula: C₂₅H₂₂NO₃-

SMILES:

O(Cc1ccccc1)c1ccc(cc1)-c1[nH]c2c(cccc2CC)c1CC(=O)[O-]

InChI:

InChI=1/C25H23NO3/c1-2-18-9-6-10-21-22(15-23(27)28)25(26-24(18)21)19-11-13-20(14-12-19)29-16-17-7-4-3-5-8-17/h3-14,26H,2,15-16H2,1H3,(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7365 kcal/mol

Physical Properties
Molecular Weight: 384.455 g/mol	logS: -6.85525	SlogP: 4.53504	Reactive groups: 0

Topological Properties
Globularity: 0.0369851	Sterimol/B1: 2.57853	Sterimol/B2: 2.71786	Sterimol/B3: 4.54298
Sterimol/B4: 9.33503	Sterimol/L: 20.0373

Surface and Volume Properties
Accessible surface: 682.307	Positive charged surface: 379.338	Negative charged surface: 298.78	Volume: 387.875
Hydrophobic surface: 568.618	Hydrophilic surface: 113.689

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:

MMs03067363
PUBCHEM-ZINC03742441