MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02237966

Type: Ionized
Formula: C₂₁H₁₄NO₃-

SMILES:

O=C(c1cc2c([nH]c3c2cccc3)c(C)c1C(=O)[O-])c1ccccc1

InChI:

InChI=1/C21H15NO3/c1-12-18(21(24)25)16(20(23)13-7-3-2-4-8-13)11-15-14-9-5-6-10-17(14)22-19(12)15/h2-11,22H,1H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0673 kcal/mol

Physical Properties
Molecular Weight: 328.347 g/mol	logS: -5.98459	SlogP: 3.22402	Reactive groups: 0

Topological Properties
Globularity: 0.0745612	Sterimol/B1: 1.97751	Sterimol/B2: 3.63382	Sterimol/B3: 4.50823
Sterimol/B4: 8.06685	Sterimol/L: 16.2722

Surface and Volume Properties
Accessible surface: 548.922	Positive charged surface: 260.821	Negative charged surface: 277.392	Volume: 310.75
Hydrophobic surface: 446.705	Hydrophilic surface: 102.217

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:

MMs02237965
NCID-ZINC01580339