MMsINC Database Search


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

MMsINC code: MMs03070294

Type: Ionized
Formula: C₂₃H₁₈NO₃-

SMILES:

O(c1cc(ccc1)-c1[nH]c2c(cc(cc2)C)c1CC(=O)[O-])c1ccccc1

InChI:

InChI=1/C23H19NO3/c1-15-10-11-21-19(12-15)20(14-22(25)26)23(24-21)16-6-5-9-18(13-16)27-17-7-3-2-4-8-17/h2-13,24H,14H2,1H3,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5383 kcal/mol

Physical Properties
Molecular Weight: 356.401 g/mol	logS: -6.61791	SlogP: 4.22799	Reactive groups: 0

Topological Properties
Globularity: 0.133051	Sterimol/B1: 3.56666	Sterimol/B2: 3.9972	Sterimol/B3: 4.76336
Sterimol/B4: 7.53325	Sterimol/L: 15.7273

Surface and Volume Properties
Accessible surface: 628.834	Positive charged surface: 334.382	Negative charged surface: 290.1	Volume: 348.875
Hydrophobic surface: 532.879	Hydrophilic surface: 95.955

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs03070293
PUBCHEM-ZINC03752551