MMsINC Database Search


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MMsINC code: MMs03660039

Type: Ionized
Formula: C₂₁H₁₇N₂O₅-

SMILES:

OC=1N(c2c(cccc2)C(=O)C=1C(=O)\C=C(\Nc1ccc(cc1)C(=O)[O-])/C)C

InChI:

InChI=1/C21H18N2O5/c1-12(22-14-9-7-13(8-10-14)21(27)28)11-17(24)18-19(25)15-5-3-4-6-16(15)23(2)20(18)26/h3-11,22,26H,1-2H3,(H,27,28)/p-1/b12-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2493 kcal/mol

Physical Properties
Molecular Weight: 377.376 g/mol	logS: -4.74222	SlogP: 2.0372	Reactive groups: 1

Topological Properties
Globularity: 0.0203826	Sterimol/B1: 2.15683	Sterimol/B2: 2.51701	Sterimol/B3: 4.29352
Sterimol/B4: 7.19935	Sterimol/L: 20.0063

Surface and Volume Properties
Accessible surface: 625.623	Positive charged surface: 345.776	Negative charged surface: 279.848	Volume: 346.125
Hydrophobic surface: 453.264	Hydrophilic surface: 172.359

Pharmacophoric Properties
Hydrogen bond donors: 4	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:

MMs03660037
PUBCHEM-ZINC06292590