MMsINC Database Search


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MMsINC code: MMs02599756

Type: Ionized
Formula: C₂₃H₁₆NO₄-

SMILES:

O1c2c(cccc2)/C(=N\c2ccc(cc2)C(=O)[O-])/C=C1c1ccc(OC)cc1

InChI:

InChI=1/C23H17NO4/c1-27-18-12-8-15(9-13-18)22-14-20(19-4-2-3-5-21(19)28-22)24-17-10-6-16(7-11-17)23(25)26/h2-14H,1H3,(H,25,26)/p-1/b24-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.44 kcal/mol

Physical Properties
Molecular Weight: 370.384 g/mol	logS: -6.74735	SlogP: 3.613	Reactive groups: 0

Topological Properties
Globularity: 0.0752909	Sterimol/B1: 3.29171	Sterimol/B2: 4.07131	Sterimol/B3: 6.8331
Sterimol/B4: 8.86547	Sterimol/L: 15.071

Surface and Volume Properties
Accessible surface: 641.442	Positive charged surface: 365.652	Negative charged surface: 275.79	Volume: 351.75
Hydrophobic surface: 534.486	Hydrophilic surface: 106.956

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

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Parent related molecule:

MMs02599755
OTAVA-ZINC05549060