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MMsINC code: MMs02810745

Type: Neutral
Formula: C₁₂H₁₁NO₂

SMILES:

OC(=O)C(C)c1c2ncccc2ccc1

InChI:

InChI=1/C12H11NO2/c1-8(12(14)15)10-6-2-4-9-5-3-7-13-11(9)10/h2-8H,1H3,(H,14,15)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9844 kcal/mol

Physical Properties
Molecular Weight: 201.225 g/mol	logS: -2.20606	SlogP: 2.4229	Reactive groups: 0

Topological Properties
Globularity: 0.133268	Sterimol/B1: 2.34987	Sterimol/B2: 4.36129	Sterimol/B3: 5.05423
Sterimol/B4: 5.35259	Sterimol/L: 11.3525

Surface and Volume Properties
Accessible surface: 400.613	Positive charged surface: 247.94	Negative charged surface: 147.137	Volume: 194.875
Hydrophobic surface: 282.522	Hydrophilic surface: 118.091

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02810746
PUBCHEM-ZINC01470771