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MMsINC code: MMs03853627

Type: Neutral
Formula: C₁₂H₁₅NO₃

SMILES:

O=C1CCCc2[nH]c(cc12)CC(OCC)=O

InChI:

InChI=1/C12H15NO3/c1-2-16-12(15)7-8-6-9-10(13-8)4-3-5-11(9)14/h6,13H,2-5,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2921 kcal/mol

Physical Properties
Molecular Weight: 221.256 g/mol	logS: -1.47682	SlogP: 1.63924	Reactive groups: 1

Topological Properties
Globularity: 0.066882	Sterimol/B1: 2.95731	Sterimol/B2: 3.74717	Sterimol/B3: 3.93557
Sterimol/B4: 4.54159	Sterimol/L: 14.7727

Surface and Volume Properties
Accessible surface: 455.15	Positive charged surface: 325.877	Negative charged surface: 129.273	Volume: 217
Hydrophobic surface: 320.836	Hydrophilic surface: 134.314

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.