MMsINC Database Search


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MMsINC code: MMs02336665

Type: Neutral
Formula: C₁₈H₂₀N₂O₅

SMILES:

O(c1c(cccc1C(C)C)C(C)C)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]

InChI:

InChI=1/C18H20N2O5/c1-11(2)14-6-5-7-15(12(3)4)18(14)25-17-9-8-13(19(21)22)10-16(17)20(23)24/h5-12H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.348 kcal/mol

Physical Properties
Molecular Weight: 344.367 g/mol	logS: -7.12987	SlogP: 5.5421	Reactive groups: 0

Topological Properties
Globularity: 0.32112	Sterimol/B1: 2.44483	Sterimol/B2: 4.05559	Sterimol/B3: 5.59332
Sterimol/B4: 9.04448	Sterimol/L: 13.5739

Surface and Volume Properties
Accessible surface: 559.484	Positive charged surface: 277.229	Negative charged surface: 282.255	Volume: 318.5
Hydrophobic surface: 329.342	Hydrophilic surface: 230.142

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.