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MMsINC code: MMs02226299

Type: Neutral
Formula: C₁₂H₁₃NO₂

SMILES:

OC(=O)CCc1c2c([nH]c1)c(ccc2)C

InChI:

InChI=1/C12H13NO2/c1-8-3-2-4-10-9(5-6-11(14)15)7-13-12(8)10/h2-4,7,13H,5-6H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.5191 kcal/mol

Physical Properties
Molecular Weight: 203.241 g/mol	logS: -1.74804	SlogP: 2.49349	Reactive groups: 0

Topological Properties
Globularity: 0.0542863	Sterimol/B1: 2.62735	Sterimol/B2: 3.31926	Sterimol/B3: 3.70584
Sterimol/B4: 5.47301	Sterimol/L: 13.548

Surface and Volume Properties
Accessible surface: 420.331	Positive charged surface: 252.32	Negative charged surface: 163.136	Volume: 202
Hydrophobic surface: 280.657	Hydrophilic surface: 139.674

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02226300
NCID-ZINC01564645