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MMsINC code: MMs03068082

Type: Ionized
Formula: C₂₅H₂₂NO₄-

SMILES:

O(Cc1ccccc1)c1ccc(cc1)-c1[nH]c2c(cc(OC)cc2C)c1CC(=O)[O-]

InChI:

InChI=1/C25H23NO4/c1-16-12-20(29-2)13-21-22(14-23(27)28)25(26-24(16)21)18-8-10-19(11-9-18)30-15-17-6-4-3-5-7-17/h3-13,26H,14-15H2,1-2H3,(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1637 kcal/mol

Physical Properties
Molecular Weight: 400.454 g/mol	logS: -6.39041	SlogP: 4.28969	Reactive groups: 0

Topological Properties
Globularity: 0.0255745	Sterimol/B1: 1.98871	Sterimol/B2: 3.15055	Sterimol/B3: 3.54561
Sterimol/B4: 8.97449	Sterimol/L: 22.4071

Surface and Volume Properties
Accessible surface: 705.687	Positive charged surface: 414.751	Negative charged surface: 285.498	Volume: 392.125
Hydrophobic surface: 600.054	Hydrophilic surface: 105.633

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03068081
PUBCHEM-ZINC03745895