MMsINC Database Search


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MMsINC code: MMs01407586

Type: Neutral
Formula: C₁₉H₂₂N₂O₅

SMILES:

O1CCCC1Cn1c(C)c(cc1C)C(=O)COc1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C19H22N2O5/c1-13-10-16(14(2)20(13)11-15-6-5-9-25-15)18(22)12-26-19-8-4-3-7-17(19)21(23)24/h3-4,7-8,10,15H,5-6,9,11-12H2,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.016 kcal/mol

Physical Properties
Molecular Weight: 358.394 g/mol	logS: -3.98377	SlogP: 3.72024	Reactive groups: 0

Topological Properties
Globularity: 0.0379551	Sterimol/B1: 2.13937	Sterimol/B2: 2.25249	Sterimol/B3: 5.09949
Sterimol/B4: 7.12676	Sterimol/L: 18.5968

Surface and Volume Properties
Accessible surface: 614.899	Positive charged surface: 376.727	Negative charged surface: 238.171	Volume: 337
Hydrophobic surface: 503.416	Hydrophilic surface: 111.483

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.