MMsINC Database Search


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MMsINC code: MMs01637715

Type: Neutral
Formula: C₁₇H₁₆N₂O₇

SMILES:

O(C)c1ccc([N+](=O)[O-])cc1NC(=O)C(OC(=O)c1cc(O)ccc1)C

InChI:

InChI=1/C17H16N2O7/c1-10(26-17(22)11-4-3-5-13(20)8-11)16(21)18-14-9-12(19(23)24)6-7-15(14)25-2/h3-10,20H,1-2H3,(H,18,21)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.075 kcal/mol

Physical Properties
Molecular Weight: 360.322 g/mol	logS: -4.56891	SlogP: 2.493	Reactive groups: 0

Topological Properties
Globularity: 0.0632395	Sterimol/B1: 2.06836	Sterimol/B2: 3.86581	Sterimol/B3: 5.96486
Sterimol/B4: 7.31077	Sterimol/L: 16.9121

Surface and Volume Properties
Accessible surface: 619.447	Positive charged surface: 347.251	Negative charged surface: 272.197	Volume: 315.125
Hydrophobic surface: 394.498	Hydrophilic surface: 224.949

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.