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MMsINC code: MMs00424847

Type: Neutral
Formula: C₁₃H₁₅NO₂

SMILES:

OC(=O)CC(CC)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C13H15NO2/c1-2-9(7-13(15)16)11-8-14-12-6-4-3-5-10(11)12/h3-6,8-9,14H,2,7H2,1H3,(H,15,16)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.945 kcal/mol

Physical Properties
Molecular Weight: 217.268 g/mol	logS: -2.61801	SlogP: 3.1362	Reactive groups: 0

Topological Properties
Globularity: 0.239355	Sterimol/B1: 2.34643	Sterimol/B2: 3.99373	Sterimol/B3: 4.48586
Sterimol/B4: 6.28357	Sterimol/L: 13.0821

Surface and Volume Properties
Accessible surface: 431.246	Positive charged surface: 262.778	Negative charged surface: 165.78	Volume: 217.125
Hydrophobic surface: 279.612	Hydrophilic surface: 151.634

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00424848
ASINEX-ZINC04992688