MMsINC Database Search


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MMsINC code: MMs02241817

Type: Neutral
Formula: C₁₈H₂₀N₂O₅

SMILES:

O(CCCCNC(OCc1ccccc1)=O)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C18H20N2O5/c21-18(25-14-15-8-2-1-3-9-15)19-12-6-7-13-24-17-11-5-4-10-16(17)20(22)23/h1-5,8-11H,6-7,12-14H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3368 kcal/mol

Physical Properties
Molecular Weight: 344.367 g/mol	logS: -4.64632	SlogP: 3.9466	Reactive groups: 0

Topological Properties
Globularity: 0.0211938	Sterimol/B1: 3.42512	Sterimol/B2: 3.61704	Sterimol/B3: 3.62064
Sterimol/B4: 5.85594	Sterimol/L: 21.4207

Surface and Volume Properties
Accessible surface: 649.784	Positive charged surface: 380.913	Negative charged surface: 268.871	Volume: 325
Hydrophobic surface: 502.115	Hydrophilic surface: 147.669

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.