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MMsINC code: MMs02805184

Type: Neutral
Formula: C₁₁H₁₃NO₂

SMILES:

OC(=O)CC1Nc2c(CC1)cccc2

InChI:

InChI=1/C11H13NO2/c13-11(14)7-9-6-5-8-3-1-2-4-10(8)12-9/h1-4,9,12H,5-7H2,(H,13,14)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.2913 kcal/mol

Physical Properties
Molecular Weight: 191.23 g/mol	logS: -1.44474	SlogP: 1.88797	Reactive groups: 0

Topological Properties
Globularity: 0.0553692	Sterimol/B1: 2.81977	Sterimol/B2: 3.03498	Sterimol/B3: 3.68584
Sterimol/B4: 4.69441	Sterimol/L: 12.6722

Surface and Volume Properties
Accessible surface: 394.114	Positive charged surface: 250.829	Negative charged surface: 143.285	Volume: 187.5
Hydrophobic surface: 289.631	Hydrophilic surface: 104.483

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

MMs02805185
PUBCHEM-ZINC01433273