MMsINC Database Search


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MMsINC code: MMs03485857

Type: Neutral
Formula: C₁₇H₂₀N₂O₄

SMILES:

O(CC(O)CNC(C)c1ccccc1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H20N2O4/c1-13(14-5-3-2-4-6-14)18-11-16(20)12-23-17-9-7-15(8-10-17)19(21)22/h2-10,13,16,18,20H,11-12H2,1H3/t13-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4217 kcal/mol

Physical Properties
Molecular Weight: 316.357 g/mol	logS: -3.885	SlogP: 2.7808	Reactive groups: 0

Topological Properties
Globularity: 0.0385096	Sterimol/B1: 2.24222	Sterimol/B2: 2.25777	Sterimol/B3: 5.15917
Sterimol/B4: 5.67411	Sterimol/L: 19.9887

Surface and Volume Properties
Accessible surface: 596.529	Positive charged surface: 328.337	Negative charged surface: 268.192	Volume: 306.25
Hydrophobic surface: 440.645	Hydrophilic surface: 155.884

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03485858
PUBCHEM-ZINC06007597