MMsINC Database Search


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MMsINC code: MMs02993601

Type: Neutral
Formula: C₁₄H₁₈N₂O₄

SMILES:

OCC1CCCN(C1)C(=O)c1cccc([N+](=O)[O-])c1C

InChI:

InChI=1/C14H18N2O4/c1-10-12(5-2-6-13(10)16(19)20)14(18)15-7-3-4-11(8-15)9-17/h2,5-6,11,17H,3-4,7-9H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6745 kcal/mol

Physical Properties
Molecular Weight: 278.308 g/mol	logS: -2.80189	SlogP: 1.74772	Reactive groups: 0

Topological Properties
Globularity: 0.0990506	Sterimol/B1: 2.16583	Sterimol/B2: 3.25889	Sterimol/B3: 3.53368
Sterimol/B4: 6.53094	Sterimol/L: 14.4402

Surface and Volume Properties
Accessible surface: 482.936	Positive charged surface: 302.397	Negative charged surface: 180.54	Volume: 256.375
Hydrophobic surface: 339.977	Hydrophilic surface: 142.959

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.