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MMsINC code: MMs02280255

Type: Neutral
Formula: C₁₄H₁₉NO₅

SMILES:

Oc1cc(CCCCCCCC(O)=O)c([N+](=O)[O-])cc1

InChI:

InChI=1/C14H19NO5/c16-12-8-9-13(15(19)20)11(10-12)6-4-2-1-3-5-7-14(17)18/h8-10,16H,1-7H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6766 kcal/mol

Physical Properties
Molecular Weight: 281.308 g/mol	logS: -3.9886	SlogP: 3.26807	Reactive groups: 0

Topological Properties
Globularity: 0.045606	Sterimol/B1: 2.70272	Sterimol/B2: 4.14893	Sterimol/B3: 4.23727
Sterimol/B4: 5.2347	Sterimol/L: 18.0159

Surface and Volume Properties
Accessible surface: 539.383	Positive charged surface: 334.959	Negative charged surface: 204.424	Volume: 264.125
Hydrophobic surface: 326.821	Hydrophilic surface: 212.562

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

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

MMs02280256
NCID-ZINC01637186