MMsINC Database Search


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MMsINC code: MMs00863404

Type: Ionized
Formula: C₂₃H₁₆NO₅-

SMILES:

O(c1cc(C)c(cc1)C)c1cc2c(cc1)C(=O)N(C2=O)c1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C23H17NO5/c1-13-6-7-17(10-14(13)2)29-18-8-9-19-20(12-18)22(26)24(21(19)25)16-5-3-4-15(11-16)23(27)28/h3-12H,1-2H3,(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5323 kcal/mol

Physical Properties
Molecular Weight: 386.383 g/mol	logS: -6.71899	SlogP: 3.25984	Reactive groups: 0

Topological Properties
Globularity: 0.0485796	Sterimol/B1: 2.75329	Sterimol/B2: 3.39348	Sterimol/B3: 5.37817
Sterimol/B4: 7.33335	Sterimol/L: 19.6024

Surface and Volume Properties
Accessible surface: 641.594	Positive charged surface: 323.659	Negative charged surface: 317.935	Volume: 355.875
Hydrophobic surface: 481.823	Hydrophilic surface: 159.771

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

search links for this molecule:

Parent related molecule:

MMs00863403
CHEMDIV-ZINC01154576