MMsINC Database Search


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MMsINC code: MMs00746602

Type: Neutral
Formula: C₁₆H₂₀N₂O₅

SMILES:

O(C(=O)C(NC(=O)\C=C\c1cc([N+](=O)[O-])ccc1)CC(C)C)C

InChI:

InChI=1/C16H20N2O5/c1-11(2)9-14(16(20)23-3)17-15(19)8-7-12-5-4-6-13(10-12)18(21)22/h4-8,10-11,14H,9H2,1-3H3,(H,17,19)/b8-7+/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.48 kcal/mol

Physical Properties
Molecular Weight: 320.345 g/mol	logS: -4.79465	SlogP: 2.3119	Reactive groups: 0

Topological Properties
Globularity: 0.0756931	Sterimol/B1: 2.20212	Sterimol/B2: 3.51879	Sterimol/B3: 5.67811
Sterimol/B4: 7.79708	Sterimol/L: 16.9496

Surface and Volume Properties
Accessible surface: 595.98	Positive charged surface: 335.723	Negative charged surface: 260.257	Volume: 305
Hydrophobic surface: 406.012	Hydrophilic surface: 189.968

Pharmacophoric Properties
Hydrogen bond donors: 1	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.