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MMsINC code: MMs02904415

Type: Neutral
Formula: C₁₄H₁₉NO₃

SMILES:

O(CC1(CCCCC1)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C14H19NO3/c1-14(9-3-2-4-10-14)11-18-13-7-5-12(6-8-13)15(16)17/h5-8H,2-4,9-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1661 kcal/mol

Physical Properties
Molecular Weight: 249.31 g/mol	logS: -4.60163	SlogP: 3.944	Reactive groups: 0

Topological Properties
Globularity: 0.0689642	Sterimol/B1: 2.27083	Sterimol/B2: 3.40212	Sterimol/B3: 4.1238
Sterimol/B4: 4.92939	Sterimol/L: 15.6554

Surface and Volume Properties
Accessible surface: 476.617	Positive charged surface: 282.211	Negative charged surface: 194.406	Volume: 244.625
Hydrophobic surface: 378.533	Hydrophilic surface: 98.084

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.