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MMsINC code: MMs01058830

Type: Ionized
Formula: C₂₁H₁₆NO₅-

SMILES:

O1c2c3CN(COc3ccc2C2=C(CCC2)C1=O)c1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C21H17NO5/c23-20(24)12-3-1-4-13(9-12)22-10-17-18(26-11-22)8-7-15-14-5-2-6-16(14)21(25)27-19(15)17/h1,3-4,7-9H,2,5-6,10-11H2,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5011 kcal/mol

Physical Properties
Molecular Weight: 362.361 g/mol	logS: -5.36141	SlogP: 2.5295	Reactive groups: 0

Topological Properties
Globularity: 0.0276176	Sterimol/B1: 2.78074	Sterimol/B2: 3.22999	Sterimol/B3: 3.55904
Sterimol/B4: 7.5096	Sterimol/L: 18.3443

Surface and Volume Properties
Accessible surface: 588.235	Positive charged surface: 342.267	Negative charged surface: 245.969	Volume: 325.5
Hydrophobic surface: 418.066	Hydrophilic surface: 170.169

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:

MMs01058829
CHEMDIV-ZINC06900568