MMsINC Database Search


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MMsINC code: MMs01321012

Type: Neutral
Formula: C₁₇H₁₄N₂O₇

SMILES:

O1c2cc(ccc2OC1)CNC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C17H14N2O7/c20-16(18-8-11-4-5-14-15(6-11)26-10-25-14)9-24-17(21)12-2-1-3-13(7-12)19(22)23/h1-7H,8-10H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1824 kcal/mol

Physical Properties
Molecular Weight: 358.306 g/mol	logS: -4.45241	SlogP: 2.0631	Reactive groups: 0

Topological Properties
Globularity: 0.02878	Sterimol/B1: 2.53352	Sterimol/B2: 3.01554	Sterimol/B3: 4.49518
Sterimol/B4: 6.09618	Sterimol/L: 21.0962

Surface and Volume Properties
Accessible surface: 612.068	Positive charged surface: 336.223	Negative charged surface: 275.845	Volume: 304.5
Hydrophobic surface: 381.498	Hydrophilic surface: 230.57

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.