MMsINC Database Search


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MMsINC code: MMs01506931

Type: Neutral
Formula: C₂₀H₂₈N₂O₇

SMILES:

O(C)c1cc(C(OC(C(=O)N(CC)C2CCCCC2)C)=O)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C20H28N2O7/c1-5-21(14-9-7-6-8-10-14)19(23)13(2)29-20(24)15-11-17(27-3)18(28-4)12-16(15)22(25)26/h11-14H,5-10H2,1-4H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.447 kcal/mol

Physical Properties
Molecular Weight: 408.451 g/mol	logS: -4.84974	SlogP: 3.3385	Reactive groups: 0

Topological Properties
Globularity: 0.144267	Sterimol/B1: 2.36754	Sterimol/B2: 4.57055	Sterimol/B3: 6.62237
Sterimol/B4: 8.05873	Sterimol/L: 17.7141

Surface and Volume Properties
Accessible surface: 678.04	Positive charged surface: 474.058	Negative charged surface: 203.983	Volume: 379.75
Hydrophobic surface: 520.256	Hydrophilic surface: 157.784

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.