MMsINC Database Search


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

MMsINC code: MMs02937618

Type: Ionized
Formula: C₂₃H₁₈NO₅-

SMILES:

O(C(=O)Cc1ccc(NC(=O)c2ccccc2-c2ccccc2C(=O)[O-])cc1)C

InChI:

InChI=1/C23H19NO5/c1-29-21(25)14-15-10-12-16(13-11-15)24-22(26)19-8-4-2-6-17(19)18-7-3-5-9-20(18)23(27)28/h2-13H,14H2,1H3,(H,24,26)(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8238 kcal/mol

Physical Properties
Molecular Weight: 388.399 g/mol	logS: -6.4543	SlogP: 2.68487	Reactive groups: 1

Topological Properties
Globularity: 0.0938718	Sterimol/B1: 3.85279	Sterimol/B2: 5.11017	Sterimol/B3: 5.23874
Sterimol/B4: 5.91001	Sterimol/L: 18.4803

Surface and Volume Properties
Accessible surface: 652.675	Positive charged surface: 370.879	Negative charged surface: 281.509	Volume: 365.125
Hydrophobic surface: 528.785	Hydrophilic surface: 123.89

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02937617
PUBCHEM-ZINC02849844