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MMsINC code: MMs00258686

Type: Neutral
Formula: C₁₃H₁₉NO₃

SMILES:

o1cccc1\C=C\C(OCCN(C(C)C)C)=O

InChI:

InChI=1/C13H19NO3/c1-11(2)14(3)8-10-17-13(15)7-6-12-5-4-9-16-12/h4-7,9,11H,8,10H2,1-3H3/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.298 kcal/mol

Physical Properties
Molecular Weight: 237.299 g/mol	logS: -2.57631	SlogP: 2.1762	Reactive groups: 0

Topological Properties
Globularity: 0.0721617	Sterimol/B1: 2.44637	Sterimol/B2: 2.4669	Sterimol/B3: 5.32233
Sterimol/B4: 5.51267	Sterimol/L: 16.1302

Surface and Volume Properties
Accessible surface: 511.892	Positive charged surface: 330.46	Negative charged surface: 181.432	Volume: 246.625
Hydrophobic surface: 425.902	Hydrophilic surface: 85.99

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00258687
ASINEX-ZINC01822688