MMsINC Database Search


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MMsINC code: MMs02578868

Type: Ionized
Formula: C₂₄H₁₈NO₅-

SMILES:

O1c2c(cc(OC)cc2)/C(=N/c2cc(ccc2)C(=O)[O-])/C=C1c1ccc(OC)cc1

InChI:

InChI=1/C24H19NO5/c1-28-18-8-6-15(7-9-18)23-14-21(20-13-19(29-2)10-11-22(20)30-23)25-17-5-3-4-16(12-17)24(26)27/h3-14H,1-2H3,(H,26,27)/p-1/b25-21-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.494 kcal/mol

Physical Properties
Molecular Weight: 400.41 g/mol	logS: -6.79773	SlogP: 3.6216	Reactive groups: 0

Topological Properties
Globularity: 0.0479512	Sterimol/B1: 4.19807	Sterimol/B2: 4.21271	Sterimol/B3: 4.69133
Sterimol/B4: 7.0168	Sterimol/L: 19.3566

Surface and Volume Properties
Accessible surface: 681.524	Positive charged surface: 419.961	Negative charged surface: 261.563	Volume: 378.5
Hydrophobic surface: 561.965	Hydrophilic surface: 119.559

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs02578867
OTAVA-ZINC01992364