MMsINC Database Search


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MMsINC code: MMs00718501

Type: Neutral
Formula: C₁₄H₂₀N₂O₆

SMILES:

O(C)c1cc(C(=O)NCCCOCC)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C14H20N2O6/c1-4-22-7-5-6-15-14(17)10-8-12(20-2)13(21-3)9-11(10)16(18)19/h8-9H,4-7H2,1-3H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0016 kcal/mol

Physical Properties
Molecular Weight: 312.322 g/mol	logS: -3.09362	SlogP: 1.7684	Reactive groups: 0

Topological Properties
Globularity: 0.0360269	Sterimol/B1: 2.52221	Sterimol/B2: 4.66923	Sterimol/B3: 5.32084
Sterimol/B4: 6.22051	Sterimol/L: 19.1509

Surface and Volume Properties
Accessible surface: 588.792	Positive charged surface: 434.546	Negative charged surface: 154.246	Volume: 288.25
Hydrophobic surface: 437.969	Hydrophilic surface: 150.823

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.