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MMsINC code: MMs02810747

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0176 kcal/mol

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

Topological Properties
Globularity: 0.133037	Sterimol/B1: 2.34554	Sterimol/B2: 4.34799	Sterimol/B3: 5.04759
Sterimol/B4: 5.36655	Sterimol/L: 11.3616

Surface and Volume Properties
Accessible surface: 399.716	Positive charged surface: 247.525	Negative charged surface: 146.655	Volume: 194.625
Hydrophobic surface: 281.685	Hydrophilic surface: 118.031

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

MMs02810748
PUBCHEM-ZINC01470772