MMsINC Database Search


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MMsINC code: MMs03121151

Type: Neutral
Formula: C₂₁H₂₀N₂O₆

SMILES:

o1cccc1Cn1c(C)c(cc1C)C(=O)COC(=O)c1cccc(C)c1[N+](=O)[O-]

InChI:

InChI=1/C21H20N2O6/c1-13-6-4-8-17(20(13)23(26)27)21(25)29-12-19(24)18-10-14(2)22(15(18)3)11-16-7-5-9-28-16/h4-10H,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7352 kcal/mol

Physical Properties
Molecular Weight: 396.399 g/mol	logS: -5.30004	SlogP: 4.26896	Reactive groups: 0

Topological Properties
Globularity: 0.0417292	Sterimol/B1: 3.89492	Sterimol/B2: 4.22402	Sterimol/B3: 4.68081
Sterimol/B4: 5.36641	Sterimol/L: 19.5643

Surface and Volume Properties
Accessible surface: 664.546	Positive charged surface: 340.818	Negative charged surface: 323.728	Volume: 364.5
Hydrophobic surface: 515.838	Hydrophilic surface: 148.708

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.