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MMsINC code: MMs03068406

Type: Ionized
Formula: C₂₁H₁₆NO₃-

SMILES:

O(C)c1cc2c([nH]c(-c3c4c(ccc3)cccc4)c2CC(=O)[O-])cc1

InChI:

InChI=1/C21H17NO3/c1-25-14-9-10-19-17(11-14)18(12-20(23)24)21(22-19)16-8-4-6-13-5-2-3-7-15(13)16/h2-11,22H,12H2,1H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3465 kcal/mol

Physical Properties
Molecular Weight: 330.363 g/mol	logS: -6.28954	SlogP: 3.28907	Reactive groups: 0

Topological Properties
Globularity: 0.0758866	Sterimol/B1: 3.57975	Sterimol/B2: 3.62023	Sterimol/B3: 4.21255
Sterimol/B4: 6.55253	Sterimol/L: 16.5885

Surface and Volume Properties
Accessible surface: 566.998	Positive charged surface: 318.27	Negative charged surface: 235.522	Volume: 318.625
Hydrophobic surface: 466.618	Hydrophilic surface: 100.38

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

search links for this molecule:

Parent related molecule:

MMs03068405
PUBCHEM-ZINC03746357