MMsINC Database Search


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MMsINC code: MMs01953640

Type: Neutral
Formula: C₁₅H₁₈N₂O₄

SMILES:

OC(=O)C1C2N(CCCCC2)c2c(C1)cc([N+](=O)[O-])cc2

InChI:

InChI=1/C15H18N2O4/c18-15(19)12-9-10-8-11(17(20)21)5-6-13(10)16-7-3-1-2-4-14(12)16/h5-6,8,12,14H,1-4,7,9H2,(H,18,19)/t12-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.619 kcal/mol

Physical Properties
Molecular Weight: 290.319 g/mol	logS: -2.99463	SlogP: 2.60067	Reactive groups: 0

Topological Properties
Globularity: 0.136622	Sterimol/B1: 2.8378	Sterimol/B2: 3.10725	Sterimol/B3: 4.26813
Sterimol/B4: 6.83745	Sterimol/L: 13.5231

Surface and Volume Properties
Accessible surface: 471.252	Positive charged surface: 280.544	Negative charged surface: 190.708	Volume: 258.875
Hydrophobic surface: 312.828	Hydrophilic surface: 158.424

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: no related molecules available.