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MMsINC code: MMs02569154

Type: Ionized
Formula: C₂₄H₁₈NO₅-

SMILES:

O1c2c(cccc2)/C(=N/c2ccc(cc2)C(=O)[O-])/C=C1c1cc(OC)c(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.841 kcal/mol

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

Topological Properties
Globularity: 0.0429263	Sterimol/B1: 2.23764	Sterimol/B2: 3.13005	Sterimol/B3: 4.34928
Sterimol/B4: 8.70768	Sterimol/L: 19.9768

Surface and Volume Properties
Accessible surface: 679.935	Positive charged surface: 423.78	Negative charged surface: 256.155	Volume: 378.375
Hydrophobic surface: 561.949	Hydrophilic surface: 117.986

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

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Parent related molecule:

MMs02569153
OTAVA-ZINC01933041