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MMsINC code: MMs03067264

Type: Ionized
Formula: C₂₅H₂₂NO₃-

SMILES:

O(Cc1ccccc1)c1cc(ccc1)-c1[nH]c2c(c1CC(=O)[O-])c(ccc2C)C

InChI:

InChI=1/C25H23NO3/c1-16-11-12-17(2)24-23(16)21(14-22(27)28)25(26-24)19-9-6-10-20(13-19)29-15-18-7-4-3-5-8-18/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)=86.1444 kcal/mol

Physical Properties
Molecular Weight: 384.455 g/mol	logS: -6.81395	SlogP: 4.58951	Reactive groups: 0

Topological Properties
Globularity: 0.138341	Sterimol/B1: 2.68548	Sterimol/B2: 4.75262	Sterimol/B3: 6.71049
Sterimol/B4: 6.73506	Sterimol/L: 17.9553

Surface and Volume Properties
Accessible surface: 681.928	Positive charged surface: 371.016	Negative charged surface: 305.951	Volume: 386.125
Hydrophobic surface: 587.567	Hydrophilic surface: 94.361

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:

MMs03067263
PUBCHEM-ZINC03742320