MMsINC Database Search


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MMsINC code: MMs01292730

Type: Neutral
Formula: C₁₅H₂₀N₂O₄

SMILES:

OC(CNC(=O)C1CCCCC1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C15H20N2O4/c18-14(11-6-8-13(9-7-11)17(20)21)10-16-15(19)12-4-2-1-3-5-12/h6-9,12,14,18H,1-5,10H2,(H,16,19)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0447 kcal/mol

Physical Properties
Molecular Weight: 292.335 g/mol	logS: -3.97322	SlogP: 2.4202	Reactive groups: 0

Topological Properties
Globularity: 0.0525097	Sterimol/B1: 2.38578	Sterimol/B2: 3.1997	Sterimol/B3: 4.18378
Sterimol/B4: 4.95628	Sterimol/L: 17.8879

Surface and Volume Properties
Accessible surface: 543.522	Positive charged surface: 324.658	Negative charged surface: 218.864	Volume: 274
Hydrophobic surface: 385.686	Hydrophilic surface: 157.836

Pharmacophoric Properties
Hydrogen bond donors: 2	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.