MMsINC Database Search


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MMsINC code: MMs01549150

Type: Neutral
Formula: C₂₀H₂₂N₂O₇

SMILES:

O(C)c1cc(C(OCC(=O)N(C(C)C)c2ccccc2)=O)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C20H22N2O7/c1-13(2)21(14-8-6-5-7-9-14)19(23)12-29-20(24)15-10-17(27-3)18(28-4)11-16(15)22(25)26/h5-11,13H,12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=197.394 kcal/mol

Physical Properties
Molecular Weight: 402.403 g/mol	logS: -5.20246	SlogP: 3.2104	Reactive groups: 0

Topological Properties
Globularity: 0.0603238	Sterimol/B1: 2.97706	Sterimol/B2: 3.06845	Sterimol/B3: 4.57621
Sterimol/B4: 7.93387	Sterimol/L: 19.0924

Surface and Volume Properties
Accessible surface: 664.888	Positive charged surface: 414.133	Negative charged surface: 250.756	Volume: 361.125
Hydrophobic surface: 487.958	Hydrophilic surface: 176.93

Pharmacophoric Properties
Hydrogen bond donors: 0	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.