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MMsINC code: MMs00334918

Type: Neutral
Formula: C₁₂H₁₃NO₂

SMILES:

OC(=O)CCn1c2c(cc1C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.0973 kcal/mol

Physical Properties
Molecular Weight: 203.241 g/mol	logS: -1.75994	SlogP: 2.69082	Reactive groups: 0

Topological Properties
Globularity: 0.0690795	Sterimol/B1: 2.42688	Sterimol/B2: 2.71673	Sterimol/B3: 3.01976
Sterimol/B4: 7.42331	Sterimol/L: 12.6421

Surface and Volume Properties
Accessible surface: 413.819	Positive charged surface: 234.316	Negative charged surface: 173.94	Volume: 202.875
Hydrophobic surface: 311.666	Hydrophilic surface: 102.153

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00334919
ASINEX-ZINC04414866