MMsINC Database Search


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MMsINC code: MMs02488100

Type: Ionized
Formula: C₁₇H₁₇N₂O₄-

SMILES:

O(C)c1cc(C(=O)[O-])c(N(N=O)c2c(cc(cc2C)C)C)cc1

InChI:

InChI=1/C17H18N2O4/c1-10-7-11(2)16(12(3)8-10)19(18-22)15-6-5-13(23-4)9-14(15)17(20)21/h5-9H,1-4H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8763 kcal/mol

Physical Properties
Molecular Weight: 313.333 g/mol	logS: -4.51364	SlogP: 2.80346	Reactive groups: 0

Topological Properties
Globularity: 0.223091	Sterimol/B1: 2.97893	Sterimol/B2: 3.82424	Sterimol/B3: 5.62935
Sterimol/B4: 6.97075	Sterimol/L: 14.8686

Surface and Volume Properties
Accessible surface: 532.988	Positive charged surface: 304.081	Negative charged surface: 228.906	Volume: 298.625
Hydrophobic surface: 459.186	Hydrophilic surface: 73.802

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:

MMs02488099
NCID-ZINC05707252