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MMsINC code: MMs01718039

Type: Ionized
Formula: C₂₃H₁₈NO₄-

SMILES:

o1c2c(nc1/C(=C/c1c3c(ccc1OCC)cccc3)/CC(=O)[O-])cccc2

InChI:

InChI=1/C23H19NO4/c1-2-27-20-12-11-15-7-3-4-8-17(15)18(20)13-16(14-22(25)26)23-24-19-9-5-6-10-21(19)28-23/h3-13H,2,14H2,1H3,(H,25,26)/p-1/b16-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4526 kcal/mol

Physical Properties
Molecular Weight: 372.4 g/mol	logS: -6.49726	SlogP: 4.0603	Reactive groups: 0

Topological Properties
Globularity: 0.128218	Sterimol/B1: 2.13678	Sterimol/B2: 4.46108	Sterimol/B3: 5.55857
Sterimol/B4: 9.92322	Sterimol/L: 16.4533

Surface and Volume Properties
Accessible surface: 628.495	Positive charged surface: 345.597	Negative charged surface: 275.132	Volume: 358
Hydrophobic surface: 503.096	Hydrophilic surface: 125.399

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01718038
ENAMINE-ZINC07001010