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MMsINC code: MMs02036565

Type: Neutral
Formula: C₂₄H₁₇NO₅

SMILES:

o1c(ccc1\C=C\c1nc2c(cccc2)c(c1)C(O)=O)-c1ccccc1C(OC)=O

InChI:

InChI=1/C24H17NO5/c1-29-24(28)19-8-3-2-7-18(19)22-13-12-16(30-22)11-10-15-14-20(23(26)27)17-6-4-5-9-21(17)25-15/h2-14H,1H3,(H,26,27)/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.763 kcal/mol

Physical Properties
Molecular Weight: 399.402 g/mol	logS: -6.8715	SlogP: 5.15	Reactive groups: 0

Topological Properties
Globularity: 0.0560215	Sterimol/B1: 2.36861	Sterimol/B2: 2.58167	Sterimol/B3: 5.83007
Sterimol/B4: 8.39792	Sterimol/L: 19.1107

Surface and Volume Properties
Accessible surface: 678.941	Positive charged surface: 406.148	Negative charged surface: 267.743	Volume: 371.75
Hydrophobic surface: 549.094	Hydrophilic surface: 129.847

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02036566
IFLAB-ZINC04291747