MMsINC Database Search


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MMsINC code: MMs01371927

Type: Neutral
Formula: C₁₉H₁₇NO₇

SMILES:

O(C(=O)c1cc(cc([N+](=O)[O-])c1)C(OC)=O)c1ccc(cc1C(=O)CC)C

InChI:

InChI=1/C19H17NO7/c1-4-16(21)15-7-11(2)5-6-17(15)27-19(23)13-8-12(18(22)26-3)9-14(10-13)20(24)25/h5-10H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.824 kcal/mol

Physical Properties
Molecular Weight: 371.345 g/mol	logS: -5.65886	SlogP: 3.50172	Reactive groups: 0

Topological Properties
Globularity: 0.134126	Sterimol/B1: 2.32475	Sterimol/B2: 3.76662	Sterimol/B3: 6.57763
Sterimol/B4: 8.74833	Sterimol/L: 17.9702

Surface and Volume Properties
Accessible surface: 628.795	Positive charged surface: 364.184	Negative charged surface: 264.611	Volume: 332.125
Hydrophobic surface: 442.768	Hydrophilic surface: 186.027

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.