MMsINC Database Search


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MMsINC code: MMs01466974

Type: Neutral
Formula: C₁₉H₂₀N₂O₇

SMILES:

O(CCC)c1ccc(cc1OC)C(OCC(=O)Nc1cc([N+](=O)[O-])ccc1)=O

InChI:

InChI=1/C19H20N2O7/c1-3-9-27-16-8-7-13(10-17(16)26-2)19(23)28-12-18(22)20-14-5-4-6-15(11-14)21(24)25/h4-8,10-11H,3,9,12H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.529 kcal/mol

Physical Properties
Molecular Weight: 388.376 g/mol	logS: -5.18301	SlogP: 3.1877	Reactive groups: 0

Topological Properties
Globularity: 0.0140254	Sterimol/B1: 1.969	Sterimol/B2: 3.17969	Sterimol/B3: 3.20018
Sterimol/B4: 9.49429	Sterimol/L: 21.2993

Surface and Volume Properties
Accessible surface: 686.712	Positive charged surface: 420.398	Negative charged surface: 266.314	Volume: 352.375
Hydrophobic surface: 482.541	Hydrophilic surface: 204.171

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.