MMsINC Database Search


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MMsINC code: MMs01939333

Type: Neutral
Formula: C₁₇H₂₀N₂O₆

SMILES:

O1C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N(CC)C2C)C(OC1(C)C)=O

InChI:

InChI=1/C17H20N2O6/c1-5-18-10(2)17(14(20)24-16(3,4)25-15(17)21)9-11-8-12(19(22)23)6-7-13(11)18/h6-8,10H,5,9H2,1-4H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.413 kcal/mol

Physical Properties
Molecular Weight: 348.355 g/mol	logS: -4.24741	SlogP: 2.18817	Reactive groups: 0

Topological Properties
Globularity: 0.191965	Sterimol/B1: 2.0871	Sterimol/B2: 3.25318	Sterimol/B3: 5.44441
Sterimol/B4: 8.109	Sterimol/L: 15.0598

Surface and Volume Properties
Accessible surface: 528.297	Positive charged surface: 277.884	Negative charged surface: 250.413	Volume: 304.75
Hydrophobic surface: 306.271	Hydrophilic surface: 222.026

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