MMsINC Database Search


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MMsINC code: MMs00065045

Type: Neutral
Formula: C₉H₁₁NO₂

SMILES:

OC(CC(=O)C)c1ncccc1

InChI:

InChI=1/C9H11NO2/c1-7(11)6-9(12)8-4-2-3-5-10-8/h2-5,9,12H,6H2,1H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.7113 kcal/mol

Physical Properties
Molecular Weight: 165.192 g/mol	logS: -0.27131	SlogP: 1.1896	Reactive groups: 1

Topological Properties
Globularity: 0.0987929	Sterimol/B1: 2.56812	Sterimol/B2: 3.59616	Sterimol/B3: 4.0618
Sterimol/B4: 4.38236	Sterimol/L: 12.3897

Surface and Volume Properties
Accessible surface: 368.903	Positive charged surface: 240.361	Negative charged surface: 128.542	Volume: 165.875
Hydrophobic surface: 290.21	Hydrophilic surface: 78.693

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.