MMsINC Database Search


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MMsINC code: MMs02709126

Type: Neutral
Formula: C₉H₁₁NO

SMILES:

O=C(NC)c1cc(ccc1)C

InChI:

InChI=1/C9H11NO/c1-7-4-3-5-8(6-7)9(11)10-2/h3-6H,1-2H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0568 kcal/mol

Physical Properties
Molecular Weight: 149.193 g/mol	logS: -2.00493	SlogP: 1.35462	Reactive groups: 0

Topological Properties
Globularity: 0.0185586	Sterimol/B1: 2.37649	Sterimol/B2: 2.42332	Sterimol/B3: 2.51228
Sterimol/B4: 5.63325	Sterimol/L: 11.9252

Surface and Volume Properties
Accessible surface: 355.879	Positive charged surface: 234.623	Negative charged surface: 121.256	Volume: 159.375
Hydrophobic surface: 306.043	Hydrophilic surface: 49.836

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