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MMsINC code: MMs01445018

Type: Neutral
Formula: C₁₇H₁₆N₂O₇

SMILES:

O(C)c1ccc(cc1[N+](=O)[O-])C(OCC(=O)Nc1ccc(OC)cc1)=O

InChI:

InChI=1/C17H16N2O7/c1-24-13-6-4-12(5-7-13)18-16(20)10-26-17(21)11-3-8-15(25-2)14(9-11)19(22)23/h3-9H,10H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.542 kcal/mol

Physical Properties
Molecular Weight: 360.322 g/mol	logS: -4.65403	SlogP: 2.4075	Reactive groups: 0

Topological Properties
Globularity: 0.0109726	Sterimol/B1: 2.54574	Sterimol/B2: 3.30956	Sterimol/B3: 3.47985
Sterimol/B4: 5.82066	Sterimol/L: 20.5874

Surface and Volume Properties
Accessible surface: 617.391	Positive charged surface: 382.771	Negative charged surface: 234.62	Volume: 314.5
Hydrophobic surface: 440.241	Hydrophilic surface: 177.15

Pharmacophoric Properties
Hydrogen bond donors: 1	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.