MMsINC Database Search


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MMsINC code: MMs02353674

Type: Ionized
Formula: C₂₁H₁₆NO₃-

SMILES:

O=C(Nc1ccc(cc1)\C=C(/C(=O)[O-])\c1c2c(ccc1)cccc2)C

InChI:

InChI=1/C21H17NO3/c1-14(23)22-17-11-9-15(10-12-17)13-20(21(24)25)19-8-4-6-16-5-2-3-7-18(16)19/h2-13H,1H3,(H,22,23)(H,24,25)/p-1/b20-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7856 kcal/mol

Physical Properties
Molecular Weight: 330.363 g/mol	logS: -5.98537	SlogP: 3.0887	Reactive groups: 0

Topological Properties
Globularity: 0.0444581	Sterimol/B1: 3.0231	Sterimol/B2: 4.40601	Sterimol/B3: 4.49232
Sterimol/B4: 5.19804	Sterimol/L: 18.0785

Surface and Volume Properties
Accessible surface: 588.852	Positive charged surface: 300.947	Negative charged surface: 278.399	Volume: 323.75
Hydrophobic surface: 469.219	Hydrophilic surface: 119.633

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:

MMs02353673
NCID-ZINC01730821